UCSF

ZINC64532084

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 39 No

Popular Name: 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitro-phenyl)prop-2-enoyl]-N-(2-diethylaminoe 4-[(E)-2-[(4-bromophenyl)methyls…

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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) 6.50 17.08 -51.94 2 7 1 96 615.545 13 ↓

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 500 0.23 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.23 Binding ≤ 1μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.23 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 500 0.23 Functional ≤ 10μM

Rings

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

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