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-K receptor
SpeciesHomo sapiens (Human)
GeneTACR2
SynonymNK2 receptor
Neurokinin A receptor
Tachykinin receptor 2
TAC2R
Substance K receptor
[ Show all ]
DiseaseUrinary incontinence
Pain
Unspecified
Irritable bowel syndrome with diarrhoea
Irritable bowel syndrome
[ Show all ]
Length398
Amino acid sequenceMGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProtP21452
Protein Data BankN/A
GPCR-HGmod modelP21452
3D structure modelThis predicted structure model is from GPCR-EXP P21452.
BioLiPN/A
Therapeutic Target DatabaseT52790
ChEMBLCHEMBL2327
IUPHAR361
DrugBankBE0002222

Ligand

NameCHEMBL350596
Molecular formulaC43H51N7O10
IUPAC nameN-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,5R,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]acetamide
Molecular weight825.92
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.5
SynonymsBDBM50404026
Inchi KeyAZBUIEHDNPTGAM-STWJSEDVSA-N
Inchi IDInChI=1S/C43H51N7O10/c1-24(52)46-37-39(56)38(55)34(23-51)60-43(37)50-36(54)20-27-19-35(53)48-33(18-28-21-44-31-15-9-8-14-30(28)31)42(59)49-32(17-26-12-6-3-7-13-26)41(58)47-29(22-45-40(27)57)16-25-10-4-2-5-11-25/h2-15,21,27,29,32-34,37-39,43-44,51,55-56H,16-20,22-23H2,1H3,(H,45,57)(H,46,52)(H,47,58)(H,48,53)(H,49,59)(H,50,54)/t27-,29-,32-,33+,34?,37?,38?,39?,43?/m1/s1
PubChem CID44374622
ChEMBLCHEMBL350596
IUPHARN/A
BindingDB50404026
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
Ki6.3 nMPMID11844703BindingDB
Ki6.31 nMPMID11844703ChEMBL

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