UCSF

ZINC34010966

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 7th, 2009 30 No

Popular Name: (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quin (5S)-7,9-difluoro-2,2,4-trimethy…

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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) 7.13 12.5 -5.87 1 2 0 21 407.504 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.27 Functional ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.35 Functional ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1350 0.27 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 51 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 3.7 0.39 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3.7 0.39 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1800 0.27 Functional ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 34 0.35 Functional ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1350 0.27 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.5 0.43 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

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