UCSF

ZINC64532070

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 No

Popular Name: 4-[(E)-3-(4-chloro-3-nitro-phenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic 4-[(E)-3-(4-chloro-3-nitro-pheny…

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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) 6.30 15.57 -51.75 0 6 -1 103 470.885 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 2500 0.25 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 500 0.28 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.