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GPCR

Name	Gonadotropin-releasing hormone receptor
Species	Homo sapiens (Human)
Gene	GNRHR
Synonym	LHRHR GnRH I receptor Type I GnRHR gnRH receptor GnRH-R LHRH receptor GnRHR GNRHR1 luteinizing hormone-releasing hormone (LHRH) receptor luliberin receptor GnRH1 receptor [ Show all ]
Disease	Uterine leiomyoma Hypothalamic hypogonadism Ovulation Prostate cancer Prostate disease Prostate hyperplasia Unspecified Female infertility Esophageal cancer Endometriosis Controlled ovarian stimulation Cancer Advanced prostate cancer Acute lymphoblastic leukemia Hormone deficiency [ Show all ]
Length	328
Amino acid sequence	MANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL
UniProt	P30968
Protein Data Bank	N/A
GPCR-HGmod model	P30968
3D structure model	This predicted structure model is from GPCR-EXP P30968.
BioLiP	N/A
Therapeutic Target Database	T12475
ChEMBL	CHEMBL1855
IUPHAR	256
DrugBank	BE0000203

Ligand

Name	NBI-42902
Molecular formula	C27H24F3N3O3
IUPAC name	3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
Molecular weight	495.502
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.8
Synonyms	3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione CHEMBL179691 NBI42902 3FWQ4MD98O GTPL1178 ZINC6716969 3-((R)-2-Amino-2-phenyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione BDBM50162007 NBI 42902 3-[(2r)-amino-2-phenylethyl]-1-(2,6-difluorobenzyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidin-2,4-dione D0D3ZP SCHEMBL5758034 GTPL1187 [3H]NBI-49202 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione 352290-60-9 FT-0771447 UNII-3FWQ4MD98O 2,4(1H,3H)-Pyrimidinedione, 3-((2R)-2-amino-2-phenylethyl)-1-((2,6-difluorophenyl)methyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl- API0005260 KB-138000 [ Show all ]
Inchi Key	CJUWBZDJMYYRDG-QFIPXVFZSA-N
Inchi ID	InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
PubChem CID	11167850
ChEMBL	CHEMBL179691
IUPHAR	1178, 1187
BindingDB	50162007
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.5 nM	PMID16420049	BindingDB,ChEMBL
IC50	0.6 nM	PMID16420049	BindingDB,ChEMBL
IC50	0.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	0.8 nM	PMID16420049	BindingDB,ChEMBL
IC50	0.9 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.1 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.2 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.3 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.4 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.5 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.6 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	1.8 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.3 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.4 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.5 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.6 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	2.8 nM	PMID19006286, PMID16420049	BindingDB,ChEMBL
IC50	3.0 nM	PMID15715483, PMID16420049	BindingDB,ChEMBL
IC50	3.1 nM	PMID16420049	BindingDB,ChEMBL
IC50	3.2 nM	PMID16420049	BindingDB,ChEMBL
IC50	3.4 nM	PMID16420049	BindingDB,ChEMBL
IC50	3.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	5.5 nM	PMID16420049	BindingDB,ChEMBL
IC50	5.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	6.6 nM	PMID16420049	BindingDB,ChEMBL
IC50	7.5 nM	PMID16420049	BindingDB,ChEMBL
IC50	8.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	8.9 nM	PMID16420049	BindingDB,ChEMBL
IC50	9.2 nM	PMID16420049	BindingDB,ChEMBL
IC50	11.4 nM	PMID16420049	BindingDB,ChEMBL
IC50	13.9 nM	PMID16420049	BindingDB,ChEMBL
IC50	15.2 nM	PMID16420049	BindingDB,ChEMBL
IC50	24.2 nM	PMID16420049	BindingDB,ChEMBL
IC50	42.7 nM	PMID16420049	BindingDB,ChEMBL
IC50	80.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	123.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	182.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	262.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	980.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	4200.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	5000.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	5030.0 nM	PMID16420049	BindingDB,ChEMBL
IC50	5200.0 nM	PMID16420049	BindingDB,ChEMBL
Kd	0.199526 nM	PMID16930559	IUPHAR
Ki	0.316228 - 0.794328 nM	PMID17095587	IUPHAR
Ki	0.501187 - 1.0 nM	PMID17095587	IUPHAR
Ki	0.56 nM	PMID15715483, PMID15863308, PMID19006286, PMID18442905, PMID18419112	BindingDB,ChEMBL
Ki	3.5 nM	PMID15715483	BindingDB,ChEMBL