UCSF

ZINC66074239

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 25 Yes

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

Find On: PubMed — Wikipedia — Google

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) 4.04 7.78 -6.93 3 3 0 48 334.463 1 ↓
Lo Low (pH 4.5-6) 4.04 8.12 -33.97 4 3 1 53 335.471 1 ↓

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 0.50 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1.2 0.50 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1.2 0.50 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.9 0.51 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.