UCSF

ZINC29128065

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 33 Yes

Popular Name: (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(p-tolylsulfonyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]iso (4aR)-1-(4-fluorophenyl)-4a-(met…

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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) 4.09 10.16 -13.55 0 6 0 64 467.566 5 ↓

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 0.38 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.5 0.39 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.5 0.39 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 5.7 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

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