UCSF

ZINC56828493

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 36 Yes

Popular Name: 4-[1-[[(3S)-3-methyl-4-[4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]phenyl]sulfonyl-piperazin-1 4-[1-[[(3S)-3-methyl-4-[4-[(1S)-…

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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) 3.03 4.62 -16.51 3 7 0 104 525.593 8 ↓
Lo Low (pH 4.5-6) 3.03 6.31 -55.22 4 7 1 105 526.601 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 1 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6400 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.2 0.35 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.2 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6400 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis
Voltage gated Potassium channels

Rings

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