UCSF

ZINC40429575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 29 Yes

Popular Name: N-cyclopropyl-N-(4-cyclopropyl-4-hydroxy-cyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethy N-cyclopropyl-N-(4-cyclopropyl-4…

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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) 3.19 6.9 -10.89 2 4 0 61 411.464 6 ↓

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 52 0.35 Binding ≤ 10μM
Z100710-1-O Cynomolgus Monkey (cluster #1 Of 1), Other Other 640 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 121 0.33 Binding ≤ 1μM
DHI1_RAT P16232 11-beta-hydroxysteroid Dehydrogenase 1, Rat 244 0.32 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 121 0.33 Binding ≤ 10μM
DHI1_RAT P16232 11-beta-hydroxysteroid Dehydrogenase 1, Rat 244 0.32 Binding ≤ 10μM
Z100710 Z100710 Cynomolgus Monkey 640 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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