UCSF

ZINC28525565

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 29 Yes

Popular Name: (2S)-2-hydroxy-4-methyl-N-(1-oxo-3H-isobenzofuran-5-yl)-4-phenyl-2-(trifluoromethyl)pentanamide (2S)-2-hydroxy-4-methyl-N-(1-oxo…

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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) 4.11 7.86 -17.22 2 5 0 76 407.388 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 79 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 215 0.32 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 150 0.33 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 215 0.32 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 36 0.36 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 150 0.33 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 215 0.32 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 36 0.36 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% )