UCSF

ZINC36330912

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 36 No

Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(4-hydroxyquinazolin-2-yl)sulfanylpentyl]urea 3-(2,4-difluorophenyl)-1-heptyl-…

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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) 8.44 13.36 -52.16 1 6 -1 81 515.65 14 ↓
Mid Mid (pH 6-8) 8.09 15.29 -13.52 2 6 0 78 516.658 14 ↓

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 4000 0.21 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 4000 0.21 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 4000 0.21 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.