UCSF

ZINC40872320

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 21 No

Popular Name: (5R)-2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-5-(1-hydroxy-1-methyl-ethyl)-5-methyl-thiazol-4-one (5R)-2-[[(1S)-1-(4-bromophenyl)e…

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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) 3.09 4.46 -13.85 2 4 0 62 371.3 4 ↓
Hi High (pH 8-9.5) 3.09 3.9 -38.1 1 4 -1 64 370.292 4 ↓

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 210 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 210 0.45 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 210 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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