UCSF

ZINC29037855

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 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) 4.53 8.01 -13.47 2 5 0 63 346.434 4
Lo Low (pH 4.5-6) 4.53 8.4 -31.48 3 5 1 64 347.442 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 140 0.37 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 330 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 330 0.35 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 140 0.37 Functional ≤ 10μM

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