UCSF

ZINC28526448

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 32 Yes

Popular Name: (2R)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-2-(trifluorome (2R)-4-(5-fluoro-2-methoxy-pheny…

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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) 4.25 7.4 -19.11 2 6 0 85 455.404 7 ↓

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 230 0.29 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 85 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 230 0.29 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 85 0.31 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 230 0.29 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 85 0.31 Binding ≤ 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% )