UCSF

ZINC05307767

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 29th, 2006 15 No

Popular Name: 1-hydroxy-1-phenyl-hept-3-en-2-one 1-hydroxy-1-phenyl-hept-3-en-2-one

Find On: PubMed — Wikipedia — Google

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) 3.08 8.05 -3.92 0 2 0 34 204.269 6 ↓

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 7 0.76 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 98 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 6.65 0.76 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 110 0.65 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 45.5 0.69 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 6.65 0.76 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 110 0.65 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 45.5 0.69 Binding ≤ 10μM

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