UCSF

ZINC36079992

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 22nd, 2009 20 No

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

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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) 6.41 12.41 -4.99 0 1 0 17 312.441 14 ↓

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 5 0.58 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 89 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 7.41310241 0.57 Binding ≤ 1μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 84 0.50 Binding ≤ 1μM
EST1_PIG Q29550 Carboxylesterase, Pig 12 0.55 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 7.41310241 0.57 Binding ≤ 10μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 84 0.50 Binding ≤ 10μM
EST1_PIG Q29550 Carboxylesterase, Pig 12 0.55 Binding ≤ 10μM

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