UCSF

ZINC66074486

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 No

Popular Name: [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] [(3R,4S)-5,7-difluoro-6-(1H-indo…

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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) 5.83 12.17 -12.55 2 5 0 57 453.533 3 ↓

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 132 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 132 0.29 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 132 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

Rings

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

No pre-computed analogs available. Try a structural similarity search.