UCSF

ZINC34029143

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2009 25 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) 2.82 4.23 -11.49 2 6 0 87 338.363 4
Lo Low (pH 4.5-6) 2.82 4.57 -49.31 3 6 1 88 339.371 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 15 0.44 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 32 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 32 0.42 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 15 0.44 Functional ≤ 10μM

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