UCSF

ZINC00129062

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 26th, 2005 15 No

Popular Name: 4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid 4-(2,5-dimethylphenyl)-4-oxobut-…

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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) 2.05 1.86 -47.38 0 3 -1 57 203.217 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000001692A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 5900 0.49 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 7860 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 7860 0.48 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5900 0.49 Functional ≤ 10μM

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