UCSF

ZINC66074241

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 No

Popular Name: (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbaldehyde (3R,4S)-3-hydroxy-6-(1H-indol-7-…

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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) 4.01 5.22 -7.69 4 5 0 81 363.461 2 ↓

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 319 0.34 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 319 0.34 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 319 0.34 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 105 0.36 Functional ≤ 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.