UCSF

ZINC36330844

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 31 No

Popular Name: CL-277082 CL-277082

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Other Names:

MFCD12974595

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) 8.16 16.33 -6.04 1 3 0 32 430.583 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.27 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.34 Binding ≤ 10μM
THIL-1-E Acetyl-CoA Acetyltransferase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.28 Functional ≤ 10μM
Z50796-1-O Monkey (cluster #1 Of 1), Other Other 810 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_HUMAN P35610 Acyl Coenzyme A:cholesterol Acyltransferase 1, Human 120 0.31 Binding ≤ 1μM
SOAT2_HUMAN O75908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Human 33 0.34 Binding ≤ 1μM
Z50796 Z50796 Monkey 810 0.28 Binding ≤ 1μM
SOAT1_HUMAN P35610 Acyl Coenzyme A:cholesterol Acyltransferase 1, Human 120 0.31 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 3200 0.25 Binding ≤ 10μM
SOAT2_HUMAN O75908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Human 33 0.34 Binding ≤ 10μM
Z50796 Z50796 Monkey 810 0.28 Binding ≤ 10μM
THIL_HUMAN P24752 Acetyl-CoA Acetyltransferase, Mitochondrial, Human 1090 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Branched-chain amino acid catabolism
Synthesis of Ketone Bodies
Utilization of Ketone Bodies

Rings

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