UCSF

ZINC34596664

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 1st, 2009 13 No

Popular Name: (2S)-2-hydroxy-1-phenyl-pent-4-en-1-one (2S)-2-hydroxy-1-phenyl-pent-4-e…

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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) 2.07 6.49 -3.91 0 2 0 34 176.215 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 102 0.75 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 495 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 102 0.75 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 401 0.69 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 102 0.75 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 2710 0.60 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 401 0.69 Binding ≤ 10μM

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