Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	T 98475
Molecular formula	C37H37F2N3O4S
IUPAC name	propan-2-yl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
Molecular weight	657.777
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	7.5
Synonyms	199119-18-1 CHEMBL544440 GTPL1184 Propan-2-yl 3-((benzyl(methyl)amino)methyl)-7-((2,6-difluorophenyl)methyl)-2-(4-(2-methylpropanoylamino)phenyl)-4-oxothieno(2,3-b)pyridine-5-carboxylate UNII-F1KLT23O3A 7-[(2,6-Difluorophenyl)methyl]-4,7-dihydro-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl(phenylmethyl)amino]methyl]-4-oxo-thieno[2,3-b]pyridine-5-carboxylic acid 1-methylethyl ester CTK8E7257 Isopropyl 3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-2-(4-isobutyrylaminophenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate hydrochloride SCHEMBL7497514 BRD-K62221994-001-01-8 F1KLT23O3A MolPort-023-276-465 T98475 3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-benzyl)-2-(4-isobutyrylamino-phenyl)-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid isopropyl ester; hydrochloride HMS3269M21 propan-2-yl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[3,2-e]pyridine-5-carboxylate ZINC4424097 AKOS024457145 D02NCO J-012487 192887-28-8 CHEBI:93085 FT-0761854 NCGC00167759-01 Thieno(2,3-b)pyridine-5-carboxylic acid, 7-((2,6-difluorophenyl)methyl)-4,7-dihydro-2-(4-((2-methyl-1-oxopropyl)amino)phenyl)-3-((methyl(phenylmethyl)amino)methyl)-4-oxo-, 1-methylethyl ester, hydrochloride CHEMBL71917 Isopropyl 3-((benzyl(methyl)amino)methyl)-7-((2,6-difluorophenyl)methyl)-2-(4-(2-methylpropanoylamino)phenyl)-4-oxo-thieno(2,3-b)pyridine-5-carboxylate RT-015869 BDBM50067485 DTXSID90432134 L018316 T-98475 [ Show all ]
Inchi Key	RANJJVIMTOIWIN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
PubChem CID	9874838
ChEMBL	CHEMBL71917
IUPHAR	1184
BindingDB	50067485
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.199526 nM	PMID9784092	IUPHAR
IC50	0.2 nM	PMID11814806, PMID12127532	BindingDB
IC50	0.2 nM	PMID11814806, PMID18419112, PMID12502365, PMID16789738, PMID12127532	BindingDB,ChEMBL
IC50	0.2 nM	PMID9784092	BindingDB
IC50	0.6 nM	PMID12502365, PMID16789738	BindingDB,ChEMBL
IC50	2.0 nM	PMID12502365, PMID16789738	BindingDB,ChEMBL
IC50	4.0 nM	PMID16789738	BindingDB,ChEMBL
IC50	60.0 nM	PMID15715483	BindingDB,ChEMBL
Ki	0.2 nM	PMID14505682	BindingDB
Ki	0.2 nM	PMID14505682	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218