UCSF

ZINC36330908

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 34 No

Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(1H-purin-6-ylsulfanyl)pentyl]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) 6.18 15.7 -17.47 2 7 0 87 490.624 14 ↓
Hi High (pH 8-9.5) 6.18 15.22 -43.2 1 7 -1 85 489.616 14 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5478830 IBM Patent Data

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 5320 0.22 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.28 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 200 0.28 Binding ≤ 1μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 200 0.28 Binding ≤ 1μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 5320 0.22 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 200 0.28 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 5320 0.22 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 200 0.28 Binding ≤ 10μM

Rings

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

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