UCSF

ZINC38150965

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 33 No

Popular Name: (3R,5R)-N-(2,6-diisopropylphenyl)-5-dodecyl-2-oxo-pyrrolidine-3-carboxamide (3R,5R)-N-(2,6-diisopropylphenyl…

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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) 8.49 15.31 -8.29 2 4 0 58 456.715 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Acyl Coenzyme A:cholesterol Acyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 53 0.31 Functional ≤ 10μM

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