UCSF

ZINC36330809

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 42 No

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

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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) 8.57 18.77 -14.96 2 6 0 70 592.756 16 ↓
Lo Low (pH 4.5-6) 8.57 19.19 -28.09 3 6 1 71 593.764 16 ↓

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 3980 0.18 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3980 0.18 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 80 0.24 Binding ≤ 1μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 3980 0.18 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 80 0.24 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 3980 0.18 Binding ≤ 10μM

Rings

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

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