UCSF

ZINC56828458

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 33 Yes

Popular Name: (2S)-2-[4-[(2S)-4-[2,2-difluoro-2-(3-pyridyl)ethyl]-2-methyl-piperazin-1-yl]sulfonylphenyl]-1,1,1-tr (2S)-2-[4-[(2S)-4-[2,2-difluoro-…

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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) 3.17 4.62 -12.81 1 6 0 74 493.498 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 78 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.1 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.1 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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