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

You can:

GPCR

NameGonadotropin-releasing hormone receptor
SpeciesHomo sapiens (Human)
GeneGNRHR
SynonymLHRHR
GnRH I receptor
Type I GnRHR
gnRH receptor
GnRH-R
[ Show all ]
DiseaseUterine leiomyoma
Hypothalamic hypogonadism
Ovulation
Prostate cancer
Prostate disease
[ Show all ]
Length328
Amino acid sequenceMANSASPEQNQNHCSAINNSIPLMQGNLPTLTLSGKIRVTVTFFLFLLSATFNASFLLKLQKWTQKKEKGKKLSRMKLLLKHLTLANLLETLIVMPLDGMWNITVQWYAGELLCKVLSYLKLFSMYAPAFMMVVISLDRSLAITRPLALKSNSKVGQSMVGLAWILSSVFAGPQLYIFRMIHLADSSGQTKVFSQCVTHCSFSQWWHQAFYNFFTFSCLFIIPLFIMLICNAKIIFTLTRVLHQDPHELQLNQSKNNIPRARLKTLKMTVAFATSFTVCWTPYYVLGIWYWFDPEMLNRLSDPVNHFFFLFAFLNPCFDPLIYGYFSL
UniProtP30968
Protein Data BankN/A
GPCR-HGmod modelP30968
3D structure modelThis predicted structure model is from GPCR-EXP P30968.
BioLiPN/A
Therapeutic Target DatabaseT12475
ChEMBLCHEMBL1855
IUPHAR256
DrugBankBE0000203

Ligand

NameSufugolix
Molecular formulaC36H31F2N5O4S
IUPAC name1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
Molecular weight667.732
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP6.1
Synonyms388563-81-3
AKOS030629545
DTXSID40184893
ZINC3842924
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(methyl-(phenylmethyl)amino)methyl]-2,4-dioxo-3-phenylthieno[4,5-e]pyrimidin-6-yl]phenyl]-3-methoxyurea
[ Show all ]
Inchi KeyUCQSBGOFELXYIN-UHFFFAOYSA-N
Inchi IDInChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
PubChem CID3038517
ChEMBLCHEMBL22055
IUPHAR1185
BindingDB50122654
DrugBankDB06494

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
IC500.06 nMPMID21657270, PMID12502365BindingDB,ChEMBL
IC500.1 nMPMID18419112, PMID21657270, PMID12502365BindingDB,ChEMBL
IC500.3 nMPMID16420049BindingDB,ChEMBL
IC500.4 nMPMID16420049BindingDB,ChEMBL
IC500.5 nMPMID17034124, PMID16420049BindingDB,ChEMBL
IC500.6 nMPMID12502365, PMID16420049BindingDB,ChEMBL
IC500.7 nMPMID17034124, PMID16420049BindingDB,ChEMBL
IC500.8 nMPMID17034124, PMID16420049BindingDB,ChEMBL
IC500.9 nMPMID16420049BindingDB,ChEMBL
IC501.1 nMPMID16420049BindingDB,ChEMBL
IC501.2 nMPMID17034124, PMID16420049BindingDB,ChEMBL
IC501.3 nMPMID16420049BindingDB,ChEMBL
IC501.4 nMPMID16420049BindingDB,ChEMBL
IC501.6 nMPMID21657270BindingDB,ChEMBL
IC501.8 nMPMID16420049BindingDB,ChEMBL
IC501.9 nMPMID17034124, PMID21657270, PMID16420049BindingDB,ChEMBL
IC502.0 nMPMID16420049BindingDB,ChEMBL
IC502.3 nMPMID16420049BindingDB,ChEMBL
IC502.5 nMPMID16420049BindingDB,ChEMBL
IC503.0 nMPMID16420049BindingDB,ChEMBL
IC504.3 nMPMID16420049BindingDB,ChEMBL
IC505.2 nMPMID16420049BindingDB,ChEMBL
IC506.0 nMPMID17034124BindingDB,ChEMBL
IC506.3 nMPMID16420049BindingDB,ChEMBL
IC508.5 nMPMID16420049BindingDB,ChEMBL
IC509.7 nMPMID16420049BindingDB,ChEMBL
IC5010.0 nMPMID17034124, PMID12502365, PMID16420049BindingDB,ChEMBL
IC5012.0 nMPMID17034124BindingDB,ChEMBL
IC5012.1 nMPMID16420049BindingDB,ChEMBL
IC5023.4 nMPMID16420049BindingDB,ChEMBL
IC5024.0 nMPMID17034124BindingDB,ChEMBL
IC5024.4 nMPMID16420049BindingDB,ChEMBL
IC5094.9 nMPMID16420049BindingDB,ChEMBL
IC50100.0 nMPMID17034124BindingDB,ChEMBL
IC50108.0 nMPMID16420049BindingDB,ChEMBL
IC50110.0 nMPMID17034124BindingDB,ChEMBL
IC50115.0 nMPMID16420049BindingDB,ChEMBL
IC50120.0 nMPMID17034124BindingDB,ChEMBL
IC50148.0 nMPMID16420049BindingDB,ChEMBL
IC50190.0 nMPMID17034124BindingDB,ChEMBL
IC50192.0 nMPMID16420049BindingDB,ChEMBL
IC50193.0 nMPMID16420049BindingDB,ChEMBL
IC50240.0 nMPMID16420049BindingDB,ChEMBL
IC50242.0 nMPMID16420049BindingDB,ChEMBL
IC50270.0 nMPMID21657270BindingDB,ChEMBL
IC50470.0 nMPMID16420049BindingDB,ChEMBL
IC501070.0 nMPMID16420049BindingDB,ChEMBL
Ki0.1 nMPMID12502365IUPHAR
Ki0.2 nMPMID14505682ChEMBL
Ki0.2 nMPMID14505682BindingDB
Ratio IC500.6 -PMID17034124ChEMBL
Ratio IC500.9 -PMID17034124ChEMBL
Ratio IC501.5 -PMID17034124ChEMBL
Ratio IC502.4 -PMID17034124ChEMBL
Ratio IC507.5 -PMID17034124ChEMBL
Ratio IC5012.0 -PMID17034124ChEMBL
Ratio IC5015.0 -PMID17034124ChEMBL
Ratio IC5016.0 -PMID21657270ChEMBL
Ratio IC5030.0 -PMID17034124ChEMBL
Ratio IC5032.0 -PMID21657270ChEMBL
Ratio IC50125.0 -PMID17034124ChEMBL
Ratio IC50138.0 -PMID17034124ChEMBL
Ratio IC50150.0 -PMID17034124ChEMBL
Ratio IC50238.0 -PMID17034124ChEMBL

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