UCSF

ZINC04159165

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2005 23 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) 4.28 2.99 -8.73 1 3 0 52 313.282 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 9110 0.31 Functional ≤ 10μM
Z81146-1-O LCLC-103H Cell Line (cluster #1 Of 1), Other Other 1600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81146 Z81146 LCLC-103H Cell Line 1600 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 9110 0.31 Functional ≤ 10μM

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