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

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GPCR

Name5-hydroxytryptamine receptor 1D
SpeciesHomo sapiens (Human)
GeneHTR1D
SynonymSerotonin 1D alpha receptor
serotonin receptor 1D
HTRL
Htr1db
5-HT-1D
[ Show all ]
DiseaseAcute migraine
Epilepsy
Migraine headaches
Mood disorder
Migraine
[ Show all ]
Length377
Amino acid sequenceMSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
UniProtP28221
Protein Data BankN/A
GPCR-HGmod modelP28221
3D structure modelThis predicted structure model is from GPCR-EXP P28221.
BioLiPN/A
Therapeutic Target DatabaseT11072
ChEMBLCHEMBL1983
IUPHAR3
DrugBankBE0000659

Ligand

Name148672-13-3
Molecular formulaC29H31N5O3
IUPAC nameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
Molecular weight497.599
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.9
Synonyms(1,1'-Biphenyl)-4-carboxamide, N-(4-methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-
01,1'-Biphenyl-4-carboxamide, N-04-methoxy-3-((4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-
2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide
2LLH6CEB40
AC-27423
[ Show all ]
Inchi KeyYDBCEBYHYKAFRX-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
PubChem CID107780
ChEMBLCHEMBL15928
IUPHAR14
BindingDB79215
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
IA0.86 -PMID15887956ChEMBL
IC5052.0 nMPMID10669578BindingDB,ChEMBL
Intrinsic activity0.8 -PMID17629698ChEMBL
Ki0.12 nMPMID8788495PDSP,BindingDB
Ki0.1259 nMPMID8057272ChEMBL
Ki0.7 nM, PMID16143528BindingDB
Ki0.7 nMPMID16143528, Bioorg. Med. Chem. Lett., (1997) 7:24:3183ChEMBL
Ki0.74 nMPMID9397179PDSP
Ki0.794328 - 2.51189 nMPMID9397179, PMID9303567, PMID9776361, PMID8957260, PMID9548813IUPHAR
Ki1.25 nMPMID9303567PDSP,BindingDB
Ki1.259 nMPMID8057272ChEMBL
Ki2.1 nMPMID9303569PDSP,BindingDB
Ki2.51 nMPMID9776361, PMID9548813, PMID9303567PDSP,BindingDB
Ki2.51189 - 5.01187 nMPMID8967979IUPHAR
Ki2.512 nMPMID9548813ChEMBL
Ki12.0 nMPMID16143528BindingDB
Ki12.3 nMPMID16143528PDSP,ChEMBL

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