UCSF

ZINC36331598

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-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentyl]-1-heptyl-urea 3-(2,4-difluorophenyl)-1-[5-[(4,…

Find On: PubMed — Wikipedia — Google

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) 8.88 21.88 -16.18 1 6 0 63 591.772 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 4800 0.18 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 4800 0.18 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 4800 0.18 Binding ≤ 10μM

Rings

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

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