UCSF

ZINC28648654

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 15 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) 2.46 5.17 -24.71 2 4 0 58 338.532 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 4900 0.50 Functional ≤ 10μM
Z81233-1-O M21 (Melanoma Cells) (cluster #1 Of 2), Other Other 8100 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81233 Z81233 M21 (Melanoma Cells) 8100 0.48 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4900 0.50 Functional ≤ 10μM

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