UCSF

ZINC14243307

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 45 No

Popular Name: 3-(2,4-difluorophenyl)-1-[8-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]octyl]-1-heptyl-urea 3-(2,4-difluorophenyl)-1-[8-[(4,…

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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) 9.47 22.9 -12.15 2 5 0 61 632.865 19 ↓
Mid Mid (pH 6-8) 9.47 23.32 -33.01 3 5 1 62 633.873 19 ↓

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 8 0.25 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 8 0.25 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 8 0.25 Binding ≤ 10μM

Rings

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