UCSF

ZINC04150152

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2005 19 No

Popular Name: 2-(1H-benzoimidazol-2-yl)-3-(4-pyridyl)prop-2-enenitrile 2-(1H-benzoimidazol-2-yl)-3-(4-p…

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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) 2.09 6.61 -9.22 1 4 0 65 246.273 2 ↓

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 9000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 9000 0.37 Functional ≤ 10μM

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