UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 7.65 12.42 -6.87 1 3 0 47 328.537 19

Analogs

1561822
1561822

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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 7.68 -2.95 1 1 0 12 211.308 5

Analogs

585979
585979
1736208
1736208

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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) 2.51 2.81 -7.02 3 3 0 61 288.387 0

Analogs

6920409
6920409

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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) 9.62 21.59 -0.82 0 0 0 0 410.73 15

Analogs

6920409
6920409

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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) 9.62 21.67 -1.04 0 0 0 0 410.73 15

Analogs

32785907
32785907
32785909
32785909
1531533
1531533
6845904
6845904

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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) 9.62 21.67 -1.06 0 0 0 0 410.73 15

Analogs

6920409
6920409
1531533
1531533

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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) 9.62 21.69 -1.09 0 0 0 0 410.73 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) 1.74 2.66 -19.03 2 6 0 88 297.294 5

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) 3.86 9.46 -14.45 0 3 0 28 278.335 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 1.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 5.2480746 1.66 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4900 1.06 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) 2.39 5.16 -1.88 0 0 0 0 92.141 0

Analogs

3947513
3947513
3947514
3947514
3947515
3947515
3947516
3947516
3978464
3978464

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-2-E Thyroid Oxidase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
NDUA4-2-E NADH-ubiquinone Oxidoreductase MLRQ Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA6-2-E NADH-ubiquinone Oxidoreductase B14 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUA8-2-E NADH-ubiquinone Oxidoreductase 19 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAA-2-E NADH-ubiquinone Oxidoreductase 42 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUAB-2-E NADH-ubiquinone Oxidoreductase Subunit B14.7 (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB5-2-E NADH-ubiquinone Oxidoreductase SGDH Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB6-2-E NADH-ubiquinone Oxidoreductase B17 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUB7-2-E NADH-ubiquinone Oxidoreductase B18 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS2-2-E NADH-ubiquinone Oxidoreductase 49 KDa Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NDUS8-2-E NADH-ubiquinone Oxidoreductase 23 KDa Subunit, (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.36 Binding ≤ 10μM
NU1M-1-E NADH-ubiquinone Oxidoreductase Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU2M-1-E NADH-ubiquinone Oxidoreductase Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU3M-1-E NADH-ubiquinone Oxidoreductase Chain 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU4M-1-E NADH-ubiquinone Oxidoreductase Chain 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
NU5M-1-E NADH-ubiquinone Oxidoreductase Chain 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
NU6M-1-E NADH-ubiquinone Oxidoreductase Chain 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
Z101775-1-O Drosophila (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50531-3-O Caenorhabditis Elegans (cluster #3 Of 3), Other Other 2000 0.28 Functional ≤ 10μM
Z50531-1-O Caenorhabditis Elegans (cluster #1 Of 1), Other Other 2000 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 1μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 1μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 1μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 1μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 1μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 1μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 1μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 1μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 1μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 1μM
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 28.8 0.36 Binding ≤ 10μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 28.8 0.36 Binding ≤ 10μM
NU1M_HUMAN P03886 NADH-ubiquinone Oxidoreductase Chain 1, Human 1.99526231 0.42 Binding ≤ 10μM
NU2M_HUMAN P03891 NADH-ubiquinone Oxidoreductase Chain 2, Human 1.99526231 0.42 Binding ≤ 10μM
NU3M_HUMAN P03897 NADH-ubiquinone Oxidoreductase Chain 3, Human 1.99526231 0.42 Binding ≤ 10μM
NU4M_HUMAN P03905 NADH-ubiquinone Oxidoreductase Chain 4, Human 1.99526231 0.42 Binding ≤ 10μM
NU5M_HUMAN P03915 NADH-ubiquinone Oxidoreductase Chain 5, Human 1.99526231 0.42 Binding ≤ 10μM
NU6M_HUMAN P03923 NADH-ubiquinone Oxidoreductase Chain 6, Human 1.99526231 0.42 Binding ≤ 10μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 28.8 0.36 Binding ≤ 10μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 28.8 0.36 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 5.1 0.40 Binding ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 Functional ≤ 10μM
Z101775 Z101775 Drosophila 10000 0.24 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.24 Functional ≤ 10μM
Z50531 Z50531 Caenorhabditis Elegans 2000 0.28 ADME/T ≤ 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) 3.59 8.74 -11.43 0 6 0 63 394.423 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) 3.21 1.34 -4.5 0 1 0 12 181.238 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) 3.09 9.89 -20.95 0 5 0 58 317.328 5

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) 1.77 5.04 -13.67 1 5 0 65 237.255 5

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) 2.11 1.31 -2.44 0 1 0 9 164.966 2

Analogs

7997901
7997901
11680213
11680213
11680217
11680217
22067211
22067211

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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) 0.57 -5.37 -19.42 2 5 0 83 358.218 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX2_HUMAN Q9UBL9 P2X Purinoceptor 2, Human 10000 0.35 Functional ≤ 10μM
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 10000 0.35 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) 1.39 4.67 -10.73 4 6 0 96 274.324 4
Mid Mid (pH 6-8) 1.39 5.17 -38.05 5 6 1 98 275.332 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 630 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 630 0.32 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.38 Binding ≤ 1μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 630 0.32 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.38 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) 2.96 3.89 -17.42 2 6 0 87 397.378 5

Analogs

4083874
4083874
4083875
4083875
4083876
4083876
2134641
2134641

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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) 3.34 11.05 -11.51 0 3 0 43 312.409 2

Analogs

4655282
4655282
4655283
4655283
4655284
4655284
4655285
4655285
15449356
15449356

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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) 4.40 11.97 -15.3 0 4 0 60 396.527 3

Analogs

13109241
13109241
17042238
17042238
3921266
3921266

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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) 3.04 1.81 -21.82 0 2 1 8 391.585 5

Analogs

3921266
3921266
13109241
13109241
17042238
17042238

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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) 3.04 15.87 -20.28 0 2 1 9 391.585 5

Analogs

3921266
3921266
13109241
13109241
17042238
17042238

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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) 3.04 15.55 -21.33 0 2 1 9 391.585 5

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) -0.46 10.67 -35.13 0 2 1 9 262.398 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) 4.94 9.13 -10.69 0 3 0 28 321.549 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) 2.42 15.64 -27.12 0 1 1 4 290.515 13

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) 3.11 4.9 -10.62 1 5 0 60 266.322 5
Mid Mid (pH 6-8) 2.74 2.91 -45.31 0 5 -1 67 265.314 5

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) 3.51 3.77 -23.86 0 6 0 74 415.593 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) 4.84 12.26 -23.24 0 5 0 58 362.771 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) 4.41 5.81 -11.67 1 9 0 120 457.386 5
Hi High (pH 8-9.5) 4.86 3.21 -42.47 0 9 -1 123 456.378 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 24 0.46 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) 3.74 3.31 -7.52 3 5 0 87 322.401 0
Hi High (pH 8-9.5) 3.74 4.46 -41.9 2 5 -1 90 321.393 0

Analogs

3983937
3983937
3983938
3983938
4655120
4655120
4655121
4655121
4655122
4655122

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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) 2.07 4.02 -18.34 3 5 0 95 410.457 2

Analogs

17653974
17653974

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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) 5.82 3.99 -17.88 2 5 0 67 511.152 6

Analogs

8214421
8214421

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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) 5.82 9.36 -17.54 2 5 0 67 511.152 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) 2.42 3.18 -10.43 0 5 0 61 327.528 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) 2.42 6.96 -10.53 0 5 0 62 327.528 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) 0.67 3.95 -8.09 0 4 0 45 220.976 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) 2.71 10.78 -17.36 1 6 0 78 361.438 9

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 940 0.60 Binding ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 6000 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1400 0.59 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 940 0.60 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 940 0.60 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 6000 0.52 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) 4.01 7.11 -6.01 1 1 0 16 199.278 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) 0.42 -4.51 -15.63 6 7 0 146 380.662 3

Analogs

4026555
4026555
4521753
4521753
11616655
11616655
11616656
11616656
36371970
36371970

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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) 5.78 11.84 -8.9 1 3 0 47 376.496 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) 5.31 14.08 -17.65 1 6 0 78 417.546 15

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-12-O Plasmodium Falciparum (cluster #12 Of 22), Other Other 9730 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 3370 0.70 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) 2.06 4.17 -16.61 1 2 0 33 192.045 0
Hi High (pH 8-9.5) 2.52 2.83 -36.68 0 2 -1 36 191.037 0
Mid Mid (pH 6-8) 1.59 4.04 -5.16 0 2 0 29 192.045 0

Analogs

1537480
1537480

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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) 2.03 8.51 -18.41 0 6 0 69 354.406 5

Analogs

5161047
5161047

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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) 2.03 8.51 -18.41 0 6 0 69 354.406 5

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) 3.16 3.96 -3.26 1 1 0 20 150.221 1

Analogs

36175852
36175852
8674160
8674160
8143882
8143882

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
2A5A-1-E Serine/threonine Protein Phosphatase 2A, 56 KDa Regulatory Subunit, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
2AAA-1-E Serine/threonine Protein Phosphatase 2A, 65 KDa Regulatory Subunit A, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.51 Binding ≤ 10μM
2ABG-1-E Serine/threonine Protein Phosphatase 2A, 55 KDa Regulatory Subunit B, Gamma Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
PP1A-1-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.63 Binding ≤ 10μM
PP1G-1-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.63 Binding ≤ 10μM
PP2AA-1-E Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
PP2AB-1-E Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Beta Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
PPM1B-1-E Protein Phosphatase 2C Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.64 Binding ≤ 10μM
PPM1J-1-E Protein Phosphatase 2A Catalytic Subunit Zeta (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.72 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.54 Binding ≤ 10μM
PTPA-1-E Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.64 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9000 0.50 Functional ≤ 10μM
Z80001-2-O 143B (cluster #2 Of 2), Other Other 10000 0.50 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 6400 0.52 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 9000 0.50 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10000 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPM1J_MOUSE Q149T7 Protein Phosphatase 2A Catalytic Subunit Zeta, Mouse 65 0.72 Binding ≤ 1μM
PTPA_HUMAN Q15257 Protein Phosphatase 2A Regulatory Subunit B', Human 600 0.62 Binding ≤ 1μM
PPM1B_HUMAN O75688 Protein Phosphatase 2C Beta, Human 430 0.64 Binding ≤ 1μM
Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 200 0.67 Binding ≤ 1μM
2ABG_HUMAN Q9Y2T4 Serine/threonine Protein Phosphatase 2A, 55 KDa Regulatory Subunit B, Gamma Isoform, Human 600 0.62 Binding ≤ 1μM
2A5A_HUMAN Q15172 Serine/threonine Protein Phosphatase 2A, 56 KDa Regulatory Subunit, Alpha Isoform, Human 600 0.62 Binding ≤ 1μM
PP2AA_HUMAN P67775 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform, Human 600 0.62 Binding ≤ 1μM
PP2AA_MOUSE P63330 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform, Mouse 65 0.72 Binding ≤ 1μM
PP2AB_HUMAN P62714 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Beta Isoform, Human 600 0.62 Binding ≤ 1μM
PP1A_HUMAN P62136 Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit, Human 160 0.68 Binding ≤ 1μM
PP1G_HUMAN P36873 Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit, Human 160 0.68 Binding ≤ 1μM
PPM1J_MOUSE Q149T7 Protein Phosphatase 2A Catalytic Subunit Zeta, Mouse 65 0.72 Binding ≤ 10μM
PTPA_HUMAN Q15257 Protein Phosphatase 2A Regulatory Subunit B', Human 600 0.62 Binding ≤ 10μM
PPM1B_HUMAN O75688 Protein Phosphatase 2C Beta, Human 1780 0.57 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3600 0.54 Binding ≤ 10μM
Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 1700 0.58 Binding ≤ 10μM
2ABG_HUMAN Q9Y2T4 Serine/threonine Protein Phosphatase 2A, 55 KDa Regulatory Subunit B, Gamma Isoform, Human 600 0.62 Binding ≤ 10μM
2A5A_HUMAN Q15172 Serine/threonine Protein Phosphatase 2A, 56 KDa Regulatory Subunit, Alpha Isoform, Human 600 0.62 Binding ≤ 10μM
2AAA_MOUSE Q76MZ3 Serine/threonine Protein Phosphatase 2A, 65 KDa Regulatory Subunit A, Alpha Isoform, Mouse 8000 0.51 Binding ≤ 10μM
PP2AA_HUMAN P67775 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform, Human 600 0.62 Binding ≤ 10μM
PP2AA_MOUSE P63330 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Alpha Isoform, Mouse 65 0.72 Binding ≤ 10μM
PP2AB_HUMAN P62714 Serine/threonine Protein Phosphatase 2A, Catalytic Subunit, Beta Isoform, Human 600 0.62 Binding ≤ 10μM
PP1A_HUMAN P62136 Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit, Human 160 0.68 Binding ≤ 10μM
PP1G_HUMAN P36873 Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit, Human 160 0.68 Binding ≤ 10μM
Z80001 Z80001 143B 10000 0.50 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 10000 0.50 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 9000 0.50 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6400 0.52 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.56 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) 1.37 4.64 -10.95 0 4 0 53 196.202 0

Analogs

36175852
36175852
8674160
8674160
8143882
8143882

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
2AAA-1-E Serine/threonine Protein Phosphatase 2A, 65 KDa Regulatory Subunit A, Alpha Isoform (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
2AAA_MOUSE Q76MZ3 Serine/threonine Protein Phosphatase 2A, 65 KDa Regulatory Subunit A, Alpha Isoform, Mouse 8000 0.51 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) 1.37 4.02 -6.92 0 4 0 53 196.202 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) 4.76 6.96 -6.82 1 2 0 25 264.419 3

Analogs

1532777
1532777

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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) 2.48 5.34 -6.27 0 1 0 17 132.162 2

Parameters Provided:

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

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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 'npc' 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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