Reaction Details
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Gonadotropin-releasing hormone receptor
Ligand
BDBM50149264
Substrate
n/a
Meas. Tech.
ChEMBL_302846 (CHEMBL876362)
Ki
66±n/a nM
Citation
Tucci, FC; Zhu, YF; Struthers, RS; Guo, Z; Gross, TD; Rowbottom, MW; Acevedo, O; Gao, Y; Saunders, J; Xie, Q; Reinhart, GJ; Liu, XJ; Ling, N; Bonneville, AK; Chen, T; Bozigian, H; Chen, C 3-[(2R)-Amino-2-phenylethyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)- 6-methylpyrimidin-2,4-dione (NBI 42902) as a potent and orally active antagonist of the human gonadotropin-releasing hormone receptor. Design, synthesis, and in vitro and in vivo characterization. J Med Chem 48:1169-78 (2005) [PubMed] Article More Info.:
Target
Name:
Gonadotropin-releasing hormone receptor
Synonyms:
GNRHR | GNRHR_HUMAN | GRHR | GnRH receptor | GnRH-R | Gonadotropin releasing hormone 1 (GnRHR1) | Gonadotropin-releasing hormone receptor | Gonadotropin-releasing hormone receptor (GnRH)
Type:
Enzyme
Mol. Mass.:
37749.45
Organism:
Homo sapiens (Human)
Description:
P30968
Residue:
328
Sequence:
MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL
Inhibitor
Name:
BDBM50149264
Synonyms:
3-((R)-2-Amino-3-phenyl-propyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione | CHEMBL119149
Type:
Small organic molecule
Emp. Form.:
C28H26F3N3O3
Mol. Mass.:
509.5195
SMILES:
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)Cc2ccccc2)c1=O |wU:26.28,(11.77,3.73,;10.44,2.96,;10.44,1.42,;11.78,.65,;11.77,-.89,;10.44,-1.66,;9.11,-.87,;9.11,.65,;7.78,1.44,;7.77,-1.64,;7.77,-3.17,;9.1,-3.94,;6.42,-3.95,;6.42,-5.49,;7.75,-6.26,;7.75,-7.8,;6.42,-8.57,;9.08,-8.57,;10.43,-7.8,;10.43,-6.26,;9.08,-5.49,;10.18,-4.39,;5.09,-3.18,;3.76,-3.94,;5.09,-1.63,;3.76,-.86,;2.43,-1.62,;1.1,-.85,;2.43,-3.16,;1.1,-3.93,;-.23,-3.16,;-1.58,-3.92,;-1.58,-5.46,;-.23,-6.24,;1.1,-5.47,;6.44,-.86,;6.45,.68,)|
Structure:
