UCSF

ZINC08838038

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2007 35 No

Popular Name: 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one 4-(4-butoxy-3-methylbenzoyl)-3-h…

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Other Names:

MFCD03300123

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) 4.86 12.94 -62.56 0 6 -1 83 469.561 9 ↓
Lo Low (pH 4.5-6) 5.31 0.97 -45.77 2 6 1 80 471.577 8 ↓
Lo Low (pH 4.5-6) 4.86 12.12 -16.49 1 6 0 80 470.569 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8480 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 8480 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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