UCSF

ZINC13796888

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 29 No

Popular Name: (4R,5Z)-5-benzylidene-2,2,4-trimethyl-1,4-dihydrochromeno[3,4-f]quinolin-3-one (4R,5Z)-5-benzylidene-2,2,4-trim…

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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) 5.53 12.25 -9.88 1 3 0 42 381.475 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US6093821 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1196 0.29 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 680 0.30 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.9 0.40 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1196 0.29 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 680 0.30 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 4.9 0.40 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 17 0.38 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% )