UCSF

ZINC56828453

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 34 Yes

Popular Name: (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-[[1-(4-pyridyl)cyclobutyl]methyl]piperazin-1-yl]sulfonylp (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) 3.22 7.87 -11.81 1 6 0 74 497.583 7 ↓
Mid Mid (pH 6-8) 3.22 8.32 -43.98 2 6 1 75 498.591 7 ↓
Mid Mid (pH 6-8) 3.22 8.16 -50.36 2 6 1 75 498.591 7 ↓
Lo Low (pH 4.5-6) 3.22 8.62 -113.63 3 6 2 76 499.599 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 43 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 0.6 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.6 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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

No pre-computed analogs available. Try a structural similarity search.