UCSF

ZINC56828465

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 4-[[1-[4-[(2S)-2-methyl-4-[2-(4-pyridyl)ethyl]piperazin-1-yl]sulfonylphenyl]cyclopropyl]methyl]morph 4-[[1-[4-[(2S)-2-methyl-4-[2-(4-…

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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) 2.28 6.57 -12.35 0 7 0 66 484.666 8 ↓
Mid Mid (pH 6-8) 2.28 8.53 -49.86 1 7 1 67 485.674 8 ↓
Lo Low (pH 4.5-6) 2.28 11.24 -167.66 3 7 3 70 487.69 8 ↓
Lo Low (pH 4.5-6) 2.28 10.78 -108.3 2 7 2 68 486.682 8 ↓
Lo Low (pH 4.5-6) 2.28 8.99 -86.19 2 7 2 68 486.682 8 ↓

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 8 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 505 0.26 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 505 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

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