UCSF

ZINC49426941

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2010 19 Yes

Popular Name: (1S,4S)-5-(4-ethylphenyl)sulfonyl-2-methyl-2,5-diazabicyclo[2.2.1]heptane (1S,4S)-5-(4-ethylphenyl)sulfony…

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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) 2.16 5.75 -44.9 1 4 1 42 281.401 3 ↓
Mid Mid (pH 6-8) 2.16 3.29 -8.26 0 4 0 41 280.393 3 ↓

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 3 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 3.09 0.63 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3.3 0.62 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 3.09 0.63 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3.3 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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