UCSF

ZINC45387081

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 26 Yes

Download: MOL2 SDF SMILES Flexibase

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 4.19 -11.43 2 7 0 89 356.378 6
Lo Low (pH 4.5-6) 3.11 4.17 -35.87 3 7 1 90 357.386 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 40 0.40 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3030 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4490 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4490 0.29 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 40 0.40 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3030 0.30 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )