UCSF

ZINC36330812

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 43 No

Popular Name: 1-[5-[[4,5-bis(4-dimethylaminophenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-isopropyl-urea 1-[5-[[4,5-bis(4-dimethylaminoph…

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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) 8.83 19.19 -15.27 2 7 0 67 606.925 18 ↓
Lo Low (pH 4.5-6) 8.83 19.61 -32.1 3 7 1 69 607.933 18 ↓

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 3 0.28 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.28 Binding ≤ 10μM
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Functional ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.29 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 80 0.23 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 4 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 3 0.28 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 80 0.23 Binding ≤ 1μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 3 0.28 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 80 0.23 Binding ≤ 10μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 3 0.28 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 3 0.28 Binding ≤ 10μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 0.6 0.30 Functional ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 0.6 0.30 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 4 0.27 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 80 0.23 Functional ≤ 10μM

Rings

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

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