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

NameSubstance-P receptor
SpeciesCavia porcellus (Guinea pig)
GeneTACR1
SynonymNK-1 receptor
NK-1R
SPR
Tachykinin receptor 1
DiseaseN/A for non-human GPCRs
Length407
Amino acid sequenceMDNVLPVDSDLFPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPGRVVCMIEWPSHPDKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAADYEGLEMKSTRYFQTQGSVYKVSRLETTISTVVGAHEEDPEEGPKATPSSLDLTSNGSSRSNSKTVTESSSFYSNMLS
UniProtP30547
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3942
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL264821
Molecular formulaC34H38N4O4
IUPAC name(4R)-N-[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1-propan-2-ylindole-3-carbonyl)pyrrolidine-2-carboxamide
Molecular weight566.702
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP4.1
Synonyms(R)-4-Hydroxy-1-(1-isopropyl-1H-indole-3-carbonyl)-pyrrolidine-2-carboxylic acid [(R)-1-(benzyl-methyl-carbamoyl)-2-phenyl-ethyl]-amide
BDBM50030209
Inchi KeyCAWAMDJVBURMIX-OYASOLBTSA-N
Inchi IDInChI=1S/C34H38N4O4/c1-23(2)37-22-28(27-16-10-11-17-30(27)37)33(41)38-21-26(39)19-31(38)32(40)35-29(18-24-12-6-4-7-13-24)34(42)36(3)20-25-14-8-5-9-15-25/h4-17,22-23,26,29,31,39H,18-21H2,1-3H3,(H,35,40)/t26-,29-,31?/m1/s1
PubChem CID44306435
ChEMBLCHEMBL264821
IUPHARN/A
BindingDB50030209
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC5015.9 nMPMID7518002ChEMBL
IC5016.0 nMPMID7518002BindingDB

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