UCSF

ZINC13916625

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 29th, 2008 31 Yes

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

Find On: PubMed — Wikipedia — Google

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) 4.18 5.9 -15.69 3 6 0 96 441.377 6 ↓

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 6 0.37 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.34 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 150 0.31 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 30 0.34 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 16 0.35 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 150 0.31 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 30 0.34 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 16 0.35 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 45 0.33 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% )