UCSF

ZINC56828554

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 31 Yes

Popular Name: N-[4-(2-cyano-2-methyl-propyl)cyclohexyl]-N-cyclopropyl-4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-e N-[4-(2-cyano-2-methyl-propyl)cy…

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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) 4.66 10.14 -14.01 1 4 0 64 436.518 7 ↓

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 8 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.88 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.88 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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