UCSF

ZINC56828479

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Substance Information

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

Popular Name: 4-[[(3S)-4-(4-tert-butylphenyl)sulfonyl-3-methyl-piperazin-1-yl]methyl]quinoline 4-[[(3S)-4-(4-tert-butylphenyl)s…

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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) 4.81 8.83 -11.86 0 5 0 54 437.609 5 ↓
Lo Low (pH 4.5-6) 4.81 11.07 -54.65 1 5 1 55 438.617 5 ↓

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 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 7.3 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 7.3 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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