UCSF

ZINC12404508

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 12th, 2008 30 No

Popular Name: (5Z)-5-[(3,4-difluorophenyl)methylene]-2,2,4-trimethyl-1H-chromeno[3,4-f]quinoline (5Z)-5-[(3,4-difluorophenyl)meth…

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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) 6.72 3.76 -8.38 1 2 0 25 401.456 1 ↓

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 916 0.28 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 237 0.31 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 916 0.28 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 237 0.31 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3.6 0.39 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 916 0.28 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 1650 0.27 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3.6 0.39 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 14.7 0.37 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% )