UCSF

ZINC56828449

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 35 Yes

Popular Name: (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-[[1-(4-pyridyl)cyclopentyl]methyl]piperazin-1-yl]sulfonyl (2S)-1,1,1-trifluoro-2-[4-[(2S)-…

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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) 3.96 8.36 -11.74 1 6 0 74 511.61 7 ↓
Mid Mid (pH 6-8) 3.96 8.55 -50.58 2 6 1 75 512.618 7 ↓
Mid Mid (pH 6-8) 3.96 8.82 -44.44 2 6 1 75 512.618 7 ↓
Lo Low (pH 4.5-6) 3.96 9 -116.11 3 6 2 76 513.626 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 35 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 0.8 0.36 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.8 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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