UCSF

ZINC56828478

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Substance Information

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

Popular Name: 2-[4-[(2S)-2-methyl-4-[2-(4-pyridyl)ethyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol 2-[4-[(2S)-2-methyl-4-[2-(4-pyri…

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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) 2.13 4.01 -11.72 1 6 0 74 403.548 6 ↓
Mid Mid (pH 6-8) 2.13 4.46 -41.02 2 6 1 75 404.556 6 ↓
Lo Low (pH 4.5-6) 2.13 6.81 -107.09 3 6 2 76 405.564 6 ↓
Lo Low (pH 4.5-6) 2.13 6.25 -56.1 2 6 1 75 404.556 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 69 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 0.42 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 5 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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