UCSF

ZINC28523330

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 32 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) 4.05 8.3 -13.3 1 7 0 91 434.492 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 2400 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 61 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 2400 0.25 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 61 0.32 Functional ≤ 10μM

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