UCSF

ZINC01602735

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 18 No

Popular Name: 1,4-diphenylbutane-2,3-dione 1,4-diphenylbutane-2,3-dione

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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) 2.26 2.34 -6.19 0 2 0 34 238.286 5 ↓

Vendor Notes

Note Type Comments Provided By
mp 86 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-2-E Carboxylesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 3080 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 3080 0.43 Binding ≤ 10μM

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