UCSF

ZINC36079991

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 22nd, 2009 18 No

Popular Name: 3-decylsulfanyl-1,1,1-trifluoro-propan-2-one 3-decylsulfanyl-1,1,1-trifluoro-…

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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) 5.40 10.85 -5 0 1 0 17 284.387 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-5-E Carboxylesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 128.824955 0.54 Binding ≤ 1μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 120 0.54 Binding ≤ 1μM
EST1_PIG Q29550 Carboxylesterase, Pig 1.3 0.69 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 128.824955 0.54 Binding ≤ 10μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 120 0.54 Binding ≤ 10μM
EST1_PIG Q29550 Carboxylesterase, Pig 1.3 0.69 Binding ≤ 10μM

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