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) -0.24 0.25 -92.56 6 10 -1 188 443.432 2
Hi High (pH 8-9.5) -0.69 1.2 -176.8 5 10 -2 191 442.424 2
Hi High (pH 8-9.5) -0.69 -2.17 -117.19 5 10 -2 187 442.424 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103461-1-O Dermabacter Hominis (cluster #1 Of 1), Other Other 1200 0.26 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 2800 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 410 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 697 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103461 Z103461 Dermabacter Hominis 1200 0.26 Functional ≤ 10μM
Z50212 Z50212 Escherichia Coli 2800 0.24 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 330 0.28 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.1 0.44 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) -0.24 0.59 -95.46 6 10 -1 188 443.432 2
Hi High (pH 8-9.5) -0.69 -1.58 -146.85 5 10 -2 187 442.424 2
Hi High (pH 8-9.5) -0.24 -0.62 -247.57 4 10 -3 190 441.416 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) -0.69 0.03 -52.94 7 10 0 186 444.44 2
Hi High (pH 8-9.5) -0.69 -0.61 -112.68 5 10 -2 187 442.424 2
Hi High (pH 8-9.5) -0.69 2.1 -172.87 5 10 -2 191 442.424 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) -0.69 -0.49 -62.02 7 10 0 186 444.44 2
Hi High (pH 8-9.5) -0.69 -1.06 -114.48 5 10 -2 187 442.424 2
Hi High (pH 8-9.5) -0.69 1.6 -188.44 5 10 -2 191 442.424 2

Analogs

9339994
9339994
11592622
11592622
11592623
11592623

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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) -1.61 -2.42 -52.69 8 11 0 206 460.439 2
Hi High (pH 8-9.5) -1.61 -3.75 -118.05 6 11 -2 208 458.423 2
Hi High (pH 8-9.5) -2.34 -0.72 -152.03 7 11 -1 209 459.431 1

Analogs

4879584
4879584

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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) -1.16 -2.23 -94.38 7 11 -1 209 459.431 2
Ref Reference (pH 7) -1.89 -4.35 -71.51 7 11 -1 205 459.431 1
Hi High (pH 8-9.5) -2.34 -4.44 -70.79 7 11 -1 205 459.431 1

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) -1.16 -0.07 -66.25 7 11 0 209 459.431 2
Ref Reference (pH 7) -1.61 -1.5 -23.92 7 11 0 205 459.431 2
Hi High (pH 8-9.5) -2.34 -1.59 -73.05 7 11 -1 205 459.431 1

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) -1.16 -0.1 -98.19 7 11 -1 209 459.431 2
Ref Reference (pH 7) -1.61 -2.81 -62.86 7 11 -1 205 459.431 2
Hi High (pH 8-9.5) -1.61 -1.81 -117.35 6 11 -2 208 458.423 2

Analogs

36372561
36372561
36372564
36372564

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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) -0.06 -0.42 -53.8 7 10 0 186 478.885 2
Hi High (pH 8-9.5) -0.06 -0.3 -234.59 4 10 -3 190 475.861 2
Hi High (pH 8-9.5) -0.79 -1.86 -62.08 6 10 -1 184 477.877 1

Analogs

22054932
22054932
35024403
35024403
35024487
35024487
36372561
36372561
36372564
36372564

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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) 0.39 1.31 -117.82 6 10 -1 188 477.877 2
Hi High (pH 8-9.5) 0.39 -0.52 -120.87 5 10 -2 187 476.869 2
Hi High (pH 8-9.5) -0.06 0.79 -233.48 4 10 -3 190 475.861 2

Analogs

38734506
38734506

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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) 0.39 0.69 -111.73 6 10 -1 188 477.877 2
Hi High (pH 8-9.5) -0.06 -0.74 -106.71 5 10 -2 187 476.869 2
Hi High (pH 8-9.5) -0.06 0.12 -234.75 4 10 -3 190 475.861 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) -0.87 -1.65 -26.73 6 10 0 184 443.432 2
Hi High (pH 8-9.5) -0.43 1.59 -100.24 6 10 0 188 443.432 2
Hi High (pH 8-9.5) -0.43 -0.51 -71.63 5 10 0 187 442.424 2

Analogs

16248873
16248873

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 9200 0.22 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 760 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9700 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 9200 0.22 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 1950 0.25 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.23 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) -0.43 0.98 -89.55 6 10 -1 188 443.432 2
Ref Reference (pH 7) -0.56 -4.34 -53.29 6 10 -1 185 443.432 2
Hi High (pH 8-9.5) -1.61 -2.24 -69.99 6 10 -1 184 443.432 1

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) -0.87 1.58 -25.31 6 10 0 184 443.432 2
Hi High (pH 8-9.5) -0.43 1.69 -80.46 5 10 0 187 442.424 2
Mid Mid (pH 6-8) -0.87 2.31 -51.6 7 10 0 186 444.44 2

Analogs

19203888
19203888
4245687
4245687
4533484
4533484
11592654
11592654

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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) -0.87 0.48 -58.85 6 10 -1 184 443.432 2
Hi High (pH 8-9.5) -0.43 2 -117.68 6 10 -1 188 443.432 2
Hi High (pH 8-9.5) -1.61 0.16 -71.58 6 10 -1 184 443.432 1

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) 1.36 2.01 -15.33 2 7 0 104 297.336 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 128 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.53 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.68 0.64 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 21.3 0.54 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.42 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 0.68 0.64 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 123 0.48 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 16 0.55 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 23 0.53 Binding ≤ 1μM
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 280 0.46 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 857 0.42 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.53 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.68 0.64 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 21.3 0.54 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.42 Binding ≤ 10μM
ACES_RAT P37136 Acetylcholinesterase, Rat 0.68 0.64 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 123 0.48 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 16 0.55 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 23 0.53 Binding ≤ 10μM
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 280 0.46 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 1340 0.41 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 128 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.38 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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2
Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2
Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 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

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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 -3.12 -135.84 2 6 -2 113 168.041 3
Ref Reference (pH 7) -2.45 -1.03 -138.28 1 6 -2 110 168.041 4
Ref Reference (pH 7) -1.81 -1.29 -130.45 1 6 -2 110 168.041 4

Analogs

35024421
35024421
1164
1164

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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) 1.48 6.5 -159.38 0 5 -2 89 248.234 1
Ref Reference (pH 7) 1.48 6.49 -157.53 0 5 -2 89 248.234 1
Lo Low (pH 4.5-6) 1.48 4.5 -54.79 1 5 -1 87 249.242 1

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) 3.24 6.4 -6.75 1 4 0 54 207.277 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) 3.21 3.05 -10.35 1 5 0 71 258.362 10

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 4.48 -9.96 1 5 0 71 258.362 10

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 4.49 -9.89 1 5 0 71 258.362 10

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 3.02 -10.33 1 5 0 71 258.362 10

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 200 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1000 0.44 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) -1.31 -6.92 -15.02 6 9 0 150 267.245 2
Lo Low (pH 4.5-6) -1.31 -11.19 -40.6 7 9 1 152 268.253 2

Analogs

6569094
6569094
26271014
26271014
3978676
3978676
3978677
3978677
4073975
4073975

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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) 7.43 15.25 -5.51 0 1 0 17 384.648 5

Analogs

5842916
5842916
6569094
6569094
26271014
26271014
1691405
1691405
2113559
2113559

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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) 7.43 15.16 -3.45 0 1 0 17 384.648 5

Analogs

1691405
1691405
2113559
2113559
3869630
3869630

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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) 7.43 15.03 -3.62 0 1 0 17 384.648 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) -1.94 -5.66 -15.21 4 7 0 124 222.193 7

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) 4.74 4.12 -16.76 4 6 0 115 376.364 0
Hi High (pH 8-9.5) 4.74 5.13 -66.02 3 6 -1 118 375.356 0
Hi High (pH 8-9.5) 3.56 7.4 -123 1 6 -2 118 374.348 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) -1.57 -1.13 -32.75 3 5 0 94 131.087 2
Mid Mid (pH 6-8) -1.57 -2.77 -40.22 2 5 -1 99 130.079 2
Mid Mid (pH 6-8) -1.57 -0.76 -100.08 1 5 -2 102 129.071 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) -2.16 -4.21 -17.62 3 4 0 78 134.131 4

Analogs

902219
902219

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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) -2.16 -4.21 -17.62 3 4 0 78 134.131 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
Mid Mid (pH 6-8) 1.53 2.84 -56.8 4 11 -1 189 475.437 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) -3.34 -1.73 -54.55 3 6 -1 112 193.566 2
Mid Mid (pH 6-8) -3.34 -2.62 -103.81 2 6 -2 111 192.558 2
Mid Mid (pH 6-8) -3.34 -2.47 -104.8 2 6 -2 111 192.558 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) -0.10 1.54 -36.69 2 3 0 66 101.105 2
Mid Mid (pH 6-8) -0.10 1.63 -39.46 1 3 -1 64 100.097 2
Mid Mid (pH 6-8) -0.10 1.63 -40.3 1 3 -1 64 100.097 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 80 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50459 Z50459 Leishmania Donovani 80 0.34 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) 2.70 2.16 -101.92 4 9 0 150 391.339 4
Mid Mid (pH 6-8) 2.70 3.18 -104.89 3 9 -1 153 390.331 4
Mid Mid (pH 6-8) 2.70 2.69 -127.35 2 9 -2 151 389.323 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) 1.35 -0.29 -23.86 6 12 0 192 571.579 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) 1.35 0.08 -23.93 6 12 0 192 571.579 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) 1.35 0.03 -23.83 6 12 0 192 571.579 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) 1.35 0.47 -23.54 6 12 0 192 571.579 5

Analogs

4403394
4403394

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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) -1.64 -6.46 -8.59 4 5 0 98 164.157 4
Hi High (pH 8-9.5) -2.49 -5.34 -54.76 3 5 -1 101 163.149 4
Hi High (pH 8-9.5) -2.49 -5.37 -54.67 3 5 -1 101 163.149 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) 4.77 11.08 -15.89 0 6 0 85 341.363 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) 3.91 17.85 -67 3 9 -1 153 708.01 23

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-6-O Trypanosoma Brucei Rhodesiense (cluster #6 Of 7), Other Other 3710 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 3710 0.40 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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.23 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 33 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 0.8 0.34 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 0.4 0.36 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 0.6 0.35 Binding ≤ 1μM
THER_BACTH P00800 Thermolysin, Bacth 28 0.29 Binding ≤ 1μM
ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 0.8 0.34 Binding ≤ 10μM
ECE1_BOVIN P42891 Endothelin-converting Enzyme 1, Bovin 3100 0.21 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 0.4 0.36 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 0.6 0.35 Binding ≤ 10μM
THER_BACTH P00800 Thermolysin, Bacth 28 0.29 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

Analogs

16343477
16343477
24973143
24973143
12494625
12494625

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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

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 2.98 -9.62 1 5 0 68 275.333 4

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = streptome
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 'streptome' 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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