UCSF

ZINC40917804

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 24 No

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) 3.06 7.42 -10.86 0 6 0 71 330.336 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 5250 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7760 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7760 0.30 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 5250 0.31 Functional ≤ 10μM

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