UCSF

ZINC40425419

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 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) 4.56 8.9 -10.09 0 5 0 58 369.442 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 11 0.43 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 7 0.44 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5 0.45 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 6 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 11 0.43 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 7 0.44 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 6 0.44 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 5 0.45 Functional ≤ 10μM

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