UCSF

ZINC34560885

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 31st, 2009 33 Yes

Popular Name: 6-[[(2S)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-4-methyl- 6-[[(2S)-4-(5-fluoro-2-methoxy-p…

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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) 4.88 8.97 -20.96 2 6 0 85 468.447 8 ↓

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 1000 0.25 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.25 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.34 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.25 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 15.8489319 0.33 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

Rings

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