UCSF

ZINC29128013

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 37 Yes

Popular Name: (4aR)-6-(4-tert-butylphenyl)sulfonyl-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo (4aR)-6-(4-tert-butylphenyl)sulf…

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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) 5.72 12.76 -13.42 0 6 0 64 523.674 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.8 0.34 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.8 0.34 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1.9 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

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