UCSF

ZINC64539896

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-2-[(5-quinolylamino)methyl]pentan-2-ol (2S)-1,1,1-trifluoro-4-(5-fluoro…

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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) 5.60 8.35 -13.38 2 4 0 54 436.449 8 ↓
Mid Mid (pH 6-8) 5.60 8.77 -35.76 3 4 1 56 437.457 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 0.27 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.27 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 19.9526231 0.35 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.27 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.27 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.27 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 19.9526231 0.35 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.27 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.27 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% )

No pre-computed analogs available. Try a structural similarity search.