Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

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

You can:

GPCR

NameNeuromedin-K receptor
SpeciesRattus norvegicus (Rat)
GeneTacr3
SynonymTac3r
SP-N receptor
Neurokinin B receptor
neuromedin K receptor
Tachykinin receptor 3
[ Show all ]
DiseaseN/A for non-human GPCRs
Length452
Amino acid sequenceMASVPRGENWTDGTVEVGTHTGNLSSALGVTEWLALQAGNFSSALGLPATTQAPSQVRANLTNQFVQPSWRIALWSLAYGLVVAVAVFGNLIVIWIILAHKRMRTVTNYFLVNLAFSDASVAAFNTLINFIYGLHSEWYFGANYCRFQNFFPITAVFASIYSMTAIAVDRYMAIIDPLKPRLSATATKIVIGSIWILAFLLAFPQCLYSKIKVMPGRTLCYVQWPEGPKQHFTYHIIVIILVYCFPLLIMGVTYTIVGITLWGGEIPGDTCDKYHEQLKAKRKVVKMMIIVVVTFAICWLPYHVYFILTAIYQQLNRWKYIQQVYLASFWLAMSSTMYNPIIYCCLNKRFRAGFKRAFRWCPFIQVSSYDELELKTTRFHPTRQSSLYTVSRMESVTVLFDPNDGDPTKSSRKKRAVPRDPSANGCSHRGSKSASTTSSFISSPYTSVDEYS
UniProtP16177
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3154
IUPHAR362
DrugBankN/A

Ligand

NameCHEMBL262049
Molecular formulaC36H53N7O6S
IUPAC name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
Molecular weight711.923
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP2.0
SynonymsBDBM50001604
2-(2-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propionylamino]-3-phenyl-propionylamino}-acetylamino)-4-methyl-pentanoic acid (1-carbamoyl-3-methylsulfanyl-propyl)-amide
Inchi KeyIXIPTARVRKPIBS-KRCBVYEFSA-N
Inchi IDInChI=1S/C36H53N7O6S/c1-24(2)20-28(35(48)42-27(33(38)46)17-19-50-3)41-32(45)23-39-34(47)29(21-25-12-6-4-7-13-25)43-36(49)30(22-26-14-8-5-9-15-26)40-31(44)16-10-11-18-37/h4-9,12-15,24,27-30H,10-11,16-23,37H2,1-3H3,(H2,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,48)(H,43,49)/t27-,28-,29-,30-/m0/s1
PubChem CID10055612
ChEMBLCHEMBL262049
IUPHARN/A
BindingDB50001604
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC5011250.0 nMPMID1331460BindingDB,ChEMBL

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