UCSF

ZINC66074484

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 32 No

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

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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) 7.75 9.93 -11.84 3 5 0 66 461.94 4 ↓

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 8 0.35 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 378 0.28 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 213 0.29 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 89 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 17 0.34 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 378 0.28 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 213 0.29 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 17 0.34 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 378 0.28 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 213 0.29 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 361 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

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