UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34959625
34959625
34959627
34959627
34959629
34959629
34978223
34978223
34978224
34978224

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 5.23 -1.88 0 1 0 9 154.253 0

Analogs

5843989
5843989
32189073
32189073
44214867
44214867
44214870
44214870

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.58 1.2 -34.71 5 5 0 104 220.228 3
Hi High (pH 8-9.5) -1.58 0.89 -50.08 4 5 -1 102 219.22 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 -0.81 -48.19 3 6 -1 110 218.229 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 -0.92 -48.11 3 6 -1 110 218.229 6

Analogs

9212654
9212654
12484958
12484958
22066351
22066351
33943508
33943508
4430042
4430042

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.80 3.39 -52.01 0 2 -1 40 299.434 5

Analogs

12484958
12484958
22066351
22066351
33943508
33943508
4430042
4430042
9212654
9212654

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.80 3.22 -54.89 0 2 -1 40 299.434 5

Analogs

9302201
9302201
12358651
12358651
12484958
12484958
22066351
22066351
33943508
33943508

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.80 3.41 -52.8 0 2 -1 40 299.434 5

Analogs

33943508
33943508
4430042
4430042
3792789
3792789

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.80 11.22 -51.48 0 2 -1 40 299.434 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 270 1.02 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 29 1.17 Functional ≤ 10μM
Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 2700 0.87 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 960 0.94 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 33 1.16 Binding ≤ 1μM
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 140 1.07 Binding ≤ 1μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1000 0.93 Binding ≤ 1μM
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 140 1.07 Binding ≤ 10μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 33 1.16 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1000 0.93 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 2700 0.87 Functional ≤ 10μM
HCAR2_MOUSE Q9EP66 HM74 Nicotinic Acid GPCR, Mouse 29 1.17 Functional ≤ 10μM
HCAR2_RAT Q80Z39 HM74 Nicotinic Acid GPCR, Rat 39 1.15 Functional ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 100 1.09 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1700 0.90 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.27 3.29 -45.83 0 3 -1 53 122.103 1
Lo Low (pH 4.5-6) 0.27 3.74 -46.83 1 3 0 54 123.111 1

Analogs

1529313
1529313

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.81 -5.19 -36.13 5 5 0 110 132.119 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 2.02 -9.53 3 5 0 80 135.13 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.72 2.43 -35.08 2 3 0 57 115.132 1

Analogs

4806450
4806450
4806446
4806446

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 590 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.54 -2.46 -364.46 4 18 -4 290 503.15 8
Ref Reference (pH 7) -3.54 -3.61 -227.01 5 18 -3 288 504.158 8
Mid Mid (pH 6-8) -3.54 -3.61 -227.24 5 18 -3 288 504.158 8

Analogs

1532129
1532129

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.55 4.37 -37.85 4 7 0 123 294.307 8
Hi High (pH 8-9.5) -0.55 4.05 -50.28 3 7 -1 122 293.299 8

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.41 2.19 -37.86 3 3 0 68 131.175 3

Analogs

1544807
1544807
22060223
22060223
22060226
22060226

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 8.46 -48.23 0 2 -1 40 205.324 5
Lo Low (pH 4.5-6) 2.25 6.48 -10.28 1 2 0 37 206.332 5

Analogs

22060223
22060223
22060226
22060226
1532729
1532729

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-6-E Acetylcholinesterase (cluster #6 Of 12), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 1 1.05 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.1 1.17 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1 1.05 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.1 1.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 8.4 -47.34 0 2 -1 40 205.324 5
Lo Low (pH 4.5-6) 2.25 6.42 -9.4 1 2 0 37 206.332 5

Analogs

164935
164935

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.91 -1.67 -41.78 3 3 0 67 117.148 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.69 0.21 -39.21 3 3 0 68 89.094 1
Hi High (pH 8-9.5) -2.69 -0.11 -43.06 2 3 -1 66 88.086 1

Analogs

5447613
5447613
13507111
13507111
13507113
13507113
28342223
28342223

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 7100 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 7100 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.40 14.61 -44.22 0 2 -1 40 301.45 13
Lo Low (pH 4.5-6) 5.40 12.63 -6.05 1 2 0 37 302.458 13

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 810 0.27 Binding ≤ 10μM
FOLR1-1-E Folate Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
FOLR2-1-E Folate Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
FOLR3-1-E Folate Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8950 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 810 0.27 Binding ≤ 1μM
FOLR1_HUMAN P15328 Folate Receptor Alpha, Human 1 0.39 Binding ≤ 1μM
FOLR2_HUMAN P14207 Folate Receptor Beta, Human 1 0.39 Binding ≤ 1μM
FOLR3_HUMAN P41439 Folate Receptor Gamma, Human 1 0.39 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 4400 0.23 Binding ≤ 10μM
FOLR1_HUMAN P15328 Folate Receptor Alpha, Human 1 0.39 Binding ≤ 10μM
FOLR2_HUMAN P14207 Folate Receptor Beta, Human 1 0.39 Binding ≤ 10μM
FOLR3_HUMAN P41439 Folate Receptor Gamma, Human 1 0.39 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 8950 0.22 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.37 4.29 -128.65 5 13 -2 219 439.388 9
Hi High (pH 8-9.5) -1.91 2.11 -174.25 4 13 -3 222 438.38 9
Lo Low (pH 4.5-6) -2.37 2.32 -71.85 6 13 -1 216 440.396 9

Analogs

2389623
2389623

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.30 -2.11 -39.77 4 4 0 88 119.12 2
Hi High (pH 8-9.5) -3.30 -2.39 -45.14 3 4 -1 86 118.112 2

Analogs

2166829
2166829

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.43 -2.65 -49.6 6 6 0 123 175.188 5
Hi High (pH 8-9.5) 3.07 5.73 -3.36 0 1 0 12 175.275 1

Analogs

4543724
4543724
4543732
4543732
4544257
4544257
5510396
5510396
8860490
8860490

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.14 15.22 -43.69 0 2 -1 40 305.482 15
Lo Low (pH 4.5-6) 7.14 13.24 -5.49 1 2 0 37 306.49 15

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.71 -3.15 -36.35 3 3 0 67 121.161 2
Hi High (pH 8-9.5) -2.71 -4.11 -53.68 3 3 -1 67 120.153 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.08 4.08 -32.56 4 4 0 84 204.229 3
Hi High (pH 8-9.5) -1.08 3.78 -48.1 3 4 -1 82 203.221 3

Analogs

388396
388396

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.38 2.28 -37.79 3 3 0 68 131.175 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.25 -1.63 -41.1 4 5 0 94 131.135 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-2-E Glycine Receptor Subunit Alpha-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 1.46 Binding ≤ 10μM
GLRA2-2-E Glycine Receptor Subunit Alpha-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 1.46 Binding ≤ 10μM
GLRA3-2-E Glycine Receptor Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 1.46 Binding ≤ 10μM
GLRA4-2-E Glycine Receptor Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 1.46 Binding ≤ 10μM
GLRB-2-E Glycine Receptor Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 1.46 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 6200 1.46 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 86 1.98 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 250 1.85 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 170 1.90 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 250 1.85 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 170 1.90 Binding ≤ 10μM
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 6000 1.46 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 6000 1.46 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 6000 1.46 Binding ≤ 10μM
GLRA4_MOUSE Q61603 Glycine Receptor Alpha-4 Chain, Mouse 6000 1.46 Binding ≤ 10μM
GLRB_RAT P20781 Glycine Receptor Beta Chain, Rat 6000 1.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.55 -0.44 -40.12 3 3 0 68 75.067 1
Hi High (pH 8-9.5) -2.55 -0.82 -42.26 2 3 -1 66 74.059 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSTK1-1-E Glutathione S-transferase Kappa 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSTK1_HUMAN Q9Y2Q3 Glutathione S-transferase Kappa 1, Human 20 0.54 Binding ≤ 1μM
GSTK1_HUMAN Q9Y2Q3 Glutathione S-transferase Kappa 1, Human 20 0.54 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.97 -0.38 -79.69 5 9 -1 166 306.32 9
Hi High (pH 8-9.5) -4.97 -0.7 -93.89 4 9 -2 164 305.312 9
Hi High (pH 8-9.5) 2.30 6.24 -93.26 7 7 2 113 440.498 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 613 0.87 Binding ≤ 10μM
EAA3-2-E Excitatory Amino Acid Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 51 1.02 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1360 0.82 Binding ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 940 0.84 Binding ≤ 10μM
GRIA3-3-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 500 0.88 Binding ≤ 10μM
GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic Eukaryotes 868 0.85 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 701 0.86 Binding ≤ 10μM
GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 1106 0.83 Binding ≤ 10μM
GRIK3-2-E Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 789 0.85 Binding ≤ 10μM
GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.86 Binding ≤ 10μM
GRIK5-2-E Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.86 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 570 0.87 Binding ≤ 10μM
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7400 0.72 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.77 Binding ≤ 10μM
GRM4-3-E Metabotropic Glutamate Receptor 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 2400 0.79 Binding ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 4100 0.75 Binding ≤ 10μM
GRM6-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.72 Binding ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.77 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 450 0.89 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 6160 0.73 Functional ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 6200 0.73 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3660 0.76 Functional ≤ 10μM
GRM1-4-E Metabotropic Glutamate Receptor 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 10000 0.70 Functional ≤ 10μM
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.71 Functional ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.71 Functional ≤ 10μM
GRM4-1-E Metabotropic Glutamate Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.73 Functional ≤ 10μM
GRM5-5-E Metabotropic Glutamate Receptor 5 (cluster #5 Of 5), Eukaryotic Eukaryotes 4900 0.74 Functional ≤ 10μM
GRM6-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.72 Functional ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.70 Functional ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.80 Functional ≤ 10μM
NMDZ1-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.80 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 870 0.85 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 5), Other Other 170 0.95 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 1300 0.82 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 613 0.87 Binding ≤ 1μM
EAA3_HUMAN P43005 Excitatory Amino Acid Transporter 3, Human 51 1.02 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 1000 0.84 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.84 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 701 0.86 Binding ≤ 1μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 138.038426 0.96 Binding ≤ 1μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 270 0.92 Binding ≤ 1μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 270 0.92 Binding ≤ 1μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 789 0.85 Binding ≤ 1μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 270 0.92 Binding ≤ 1μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 270 0.92 Binding ≤ 1μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 701 0.86 Binding ≤ 1μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 169 0.95 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 940 0.84 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 280 0.92 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 249 0.92 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 868 0.85 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 354 0.90 Binding ≤ 1μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 250 0.92 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 390 0.90 Binding ≤ 1μM
GRM8_HUMAN O00222 Metabotropic Glutamate Receptor 8, Human 5.7 1.15 Binding ≤ 1μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 22 1.07 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 170 0.95 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 613 0.87 Binding ≤ 10μM
EAA3_HUMAN P43005 Excitatory Amino Acid Transporter 3, Human 51 1.02 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 1000 0.84 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.84 Binding ≤ 10μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 701 0.86 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 138.038426 0.96 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 1106 0.83 Binding ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 270 0.92 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 270 0.92 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 789 0.85 Binding ≤ 10μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 270 0.92 Binding ≤ 10μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 270 0.92 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 701 0.86 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 169 0.95 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 1360 0.82 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 1100 0.83 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 1100 0.83 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 940 0.84 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 1100 0.83 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 1100 0.83 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 868 0.85 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 250 0.92 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 7300 0.72 Binding ≤ 10μM
GRM2_RAT P31421 Metabotropic Glutamate Receptor 2, Rat 4000 0.76 Binding ≤ 10μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 4700 0.75 Binding ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 3000 0.77 Binding ≤ 10μM
GRM4_RAT P31423 Metabotropic Glutamate Receptor 4, Rat 3200 0.77 Binding ≤ 10μM
GRM4_HUMAN Q14833 Metabotropic Glutamate Receptor 4, Human 1400 0.82 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 10000 0.70 Binding ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 1160 0.83 Binding ≤ 10μM
GRM6_RAT P35349 Metabotropic Glutamate Receptor 6, Rat 7600 0.72 Binding ≤ 10μM
GRM8_RAT P70579 Metabotropic Glutamate Receptor 8, Rat 3400 0.77 Binding ≤ 10μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 22 1.07 Binding ≤ 10μM
GRM8_HUMAN O00222 Metabotropic Glutamate Receptor 8, Human 5.7 1.15 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 170 0.95 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 1800 0.80 Functional ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 2260 0.79 Functional ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 6400 0.73 Functional ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 2190 0.79 Functional ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 1300 0.82 Functional ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 3660 0.76 Functional ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 1800 0.80 Functional ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 10000 0.70 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 4900 0.74 Functional ≤ 10μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 8500 0.71 Functional ≤ 10μM
GRM2_RAT P31421 Metabotropic Glutamate Receptor 2, Rat 290 0.92 Functional ≤ 10μM
GRM3_HUMAN Q14832 Metabotropic Glutamate Receptor 3, Human 2500 0.78 Functional ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 290 0.92 Functional ≤ 10μM
GRM4_RAT P31423 Metabotropic Glutamate Receptor 4, Rat 6100 0.73 Functional ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 1200 0.83 Functional ≤ 10μM
GRM6_RAT P35349 Metabotropic Glutamate Receptor 6, Rat 7600 0.72 Functional ≤ 10μM
GRM8_HUMAN O00222 Metabotropic Glutamate Receptor 8, Human 9500 0.70 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1300 0.82 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.25 1.74 -73.91 3 5 -1 108 146.122 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGLN1-2-E Egl Nine Homolog 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.97 Binding ≤ 10μM
Z80583-4-O Vero (Kidney Cells) (cluster #4 Of 7), Other Other 1 1.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGLN1_HUMAN Q9GZT9 Egl Nine Homolog 1, Human 3000 0.97 Binding ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 1.3 1.56 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.65 3.54 -101.06 0 4 -2 80 116.072 3
Mid Mid (pH 6-8) -0.65 1.56 -42.51 1 4 -1 77 117.08 3

Analogs

1529198
1529198

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.86 2.26 -62.06 6 6 0 136 240.306 7
Hi High (pH 8-9.5) -4.86 1.97 -65.23 5 6 -1 134 239.298 7
Hi High (pH 8-9.5) -4.86 1.67 -91.3 4 6 -2 132 238.29 7

Analogs

2234
2234

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.71 1.17 -36.43 4 4 0 88 181.191 3

Analogs

1532766
1532766

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.24 2.24 -40.54 3 3 0 68 149.215 4
Hi High (pH 8-9.5) -2.24 1.91 -44.84 2 3 -1 66 148.207 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.67 -3.07 -34.14 4 4 0 88 105.093 2
Hi High (pH 8-9.5) -3.67 -3.4 -42.43 3 4 -1 86 104.085 2

Analogs

4474613
4474613
4521470
4521470
4543724
4543724
4544257
4544257
8860490
8860490

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FFAR1-1-E Free Fatty Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.37 Functional ≤ 10μM
O3FA1-2-E G-protein Coupled Receptor 120 (cluster #2 Of 2), Eukaryotic Eukaryotes 2600 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FFAR1_HUMAN O14842 Free Fatty Acid Receptor 1, Human 5200 0.37 Functional ≤ 10μM
O3FA1_HUMAN Q5NUL3 G-protein Coupled Receptor 120, Human 2600 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.84 13.66 -43.79 0 2 -1 40 277.428 13
Lo Low (pH 4.5-6) 5.84 11.68 -5.61 1 2 0 37 278.436 13

Analogs

3977897
3977897
4806442
4806442
1532515
1532515
3201889
3201889

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
F16P1-1-E Fructose-1,6-bisphosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9800 0.30 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1000 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.23 0.59 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 100 0.43 Binding ≤ 1μM
F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1000 0.37 Binding ≤ 10μM
F16P1_PIG P00636 Fructose-1,6-bisphosphatase, Pig 1300 0.36 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.23 0.59 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 100 0.43 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.52 -2.18 -140.94 4 12 -2 192 345.208 4
Mid Mid (pH 6-8) -1.52 -3.34 -50.9 5 12 -1 189 346.216 4

Analogs

1532609
1532609

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.76 -2.13 -50.63 5 5 0 111 146.146 4
Hi High (pH 8-9.5) -3.76 -2.45 -53.15 4 5 -1 109 145.138 4

Analogs

1532678
1532678

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.69 -0.84 -89.95 6 4 1 95 133.171 4
Hi High (pH 8-9.5) -3.69 -1.15 -65.17 5 4 0 94 132.163 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 1638 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 10000 0.78 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.52 1 -52.73 3 5 -1 108 132.095 3
Lo Low (pH 4.5-6) -3.52 -1.01 -32.41 4 5 0 105 133.103 3

Analogs

1532612
1532612

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 860 0.61 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 840 0.61 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 830 0.61 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 990 0.60 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 710 0.61 Binding ≤ 10μM
CASP2-3-E Caspase-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 8500 0.51 Binding ≤ 10μM
Z100250-2-O Calf Thymus DNA (cluster #2 Of 2), Other Other 4300 0.54 Binding ≤ 10μM
Z104302-6-O Glutamate NMDA Receptor (cluster #6 Of 7), Other Other 5200 0.53 Binding ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 390 0.64 Functional ≤ 10μM
Z80608-2-O ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other Other 200 0.67 Functional ≤ 10μM
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 920 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 280 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 10 0.80 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 840 0.61 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 830 0.61 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 990 0.60 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 710 0.61 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 860 0.61 Binding ≤ 1μM
Z100250 Z100250 Calf Thymus DNA 4300 0.54 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 10 0.80 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 840 0.61 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 830 0.61 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 990 0.60 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 710 0.61 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 860 0.61 Binding ≤ 10μM
CASP2_HUMAN P42575 Caspase-2, Human 8500 0.51 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 5200 0.53 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 390 0.64 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 280 0.66 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 2100 0.57 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 200 0.67 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.13 0.14 -262.68 10 4 4 88 206.378 11
Hi High (pH 8-9.5) -2.13 -0.62 -97.52 8 4 2 85 204.362 11
Hi High (pH 8-9.5) -2.13 -1.59 -88.23 8 4 2 82 204.362 11

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 9700 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.5 1.09 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 10 0.93 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.12 -5.47 -13.37 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -4.12 -4.62 -15.59 2 6 0 107 175.116 2
Hi High (pH 8-9.5) -0.93 -8.02 -141.02 3 6 -2 120 174.108 2

Analogs

1532749
1532749

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 7000 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 7000 0.60 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.63 0.33 -74.97 8 6 1 131 175.212 6
Hi High (pH 8-9.5) 3.64 10.11 -7.64 0 2 0 20 328.209 1

Analogs

1532731
1532731

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.18 -0.05 -85.42 6 4 1 95 147.198 5

Analogs

5192442
5192442
5192451
5192451
1532548
1532548

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.76 3.51 -56.36 2 5 -1 81 243.308 5
Lo Low (pH 4.5-6) 0.76 1.53 -16.74 3 5 0 78 244.316 5

Analogs

1927
1927

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 980 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 977.237221 0.70 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 977.237221 0.70 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.23 4.02 -34.63 3 3 0 68 165.192 3

Analogs

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 2.73 -41.42 0 3 -1 57 87.054 1

Analogs

12371978
12371978
12371979
12371979
12371980
12371980
13522357
13522357
33821030
33821030

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 4800 0.28 Binding ≤ 10μM
DCAM_HUMAN P17707 S-adenosylmethionine Decarboxylase 1, Human 3800 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.01 0.79 -51.2 7 11 0 187 399.453 7
Hi High (pH 8-9.5) -5.01 0.49 -69.43 6 11 0 185 398.445 7
Hi High (pH 8-9.5) 2.62 5.08 -1.97 0 0 0 0 126.139 0

Analogs

6661404
6661404
18274816
18274816
19014871
19014871
34448986
34448986
34448988
34448988

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.00 1.48 -37.85 4 5 0 96 155.157 3
Lo Low (pH 4.5-6) -3.00 1.96 -79.54 5 5 1 98 156.165 3

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = dbnu
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'dbnu' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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