UCSF

ZINC56828486

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 28 Yes

Popular Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[2-(4-pyridyl)ethyl]piperazine (2S)-1-(4-tert-butylphenyl)sulfo…

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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) 3.69 7.63 -10.4 0 5 0 54 401.576 6 ↓
Mid Mid (pH 6-8) 3.69 8.08 -39.53 1 5 1 55 402.584 6 ↓
Lo Low (pH 4.5-6) 3.69 10.32 -105.48 2 5 2 56 403.592 6 ↓
Lo Low (pH 4.5-6) 3.69 9.87 -53.83 1 5 1 55 402.584 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 61 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5.3 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5.3 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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