UCSF

ZINC66074240

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 26 Yes

Popular Name: (3R,4S)-5-ethyl-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (3R,4S)-5-ethyl-6-(1H-indol-7-yl…

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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) 4.51 8.51 -6.95 3 3 0 48 348.49 2 ↓
Lo Low (pH 4.5-6) 4.51 8.89 -34.51 4 3 1 53 349.498 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 12 0.43 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 11.7 0.43 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 11.7 0.43 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15 0.42 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.