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
SpeciesMesocricetus auratus (Golden hamster)
GeneTACR2
SynonymNeurokinin A receptor
NK-2 receptor
NK-2R
SKR
Tachykinin receptor 2
DiseaseN/A for non-human GPCRs
Length384
Amino acid sequenceMGGRAIVTDTNIFSGLESNTTGVTAFSMPAWQLALWATAYLGLVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPITKATIAGIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLVYFLPLVVMFVAYSVIGLTLWKRAVPRHQAHGANLRHLHAKKKFVKAMVLVVLTFAICWLPYHLYFILGSFQKDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDRLELTRTPSLSRRVNRCHTKETLFMTADMTHSEATNGQVGSPQDVEPAAP
UniProtP51144
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2304405
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL36402
Molecular formulaC40H54N8O9S
IUPAC name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
Molecular weight822.979
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP1.7
Synonyms{(S)-2-[(S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-4-carbamoyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-3-phenyl-propionylamino}-acetic acid
BDBM50284764
Inchi KeyFHOAMLLDDSSXRG-ZTTXAYQISA-N
Inchi IDInChI=1S/C40H54N8O9S/c1-23(2)18-31(44-24(3)49)39(56)46-30(16-17-58-4)38(55)45-29(14-15-34(41)50)37(54)48-33(20-26-21-42-28-13-9-8-12-27(26)28)40(57)47-32(36(53)43-22-35(51)52)19-25-10-6-5-7-11-25/h5-13,21,23,29-33,42H,14-20,22H2,1-4H3,(H2,41,50)(H,43,53)(H,44,49)(H,45,55)(H,46,56)(H,47,57)(H,48,54)(H,51,52)/t29-,30-,31-,32-,33-/m0/s1
PubChem CID44281988
ChEMBLCHEMBL36402
IUPHARN/A
BindingDB50284764
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
IC5019800.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:14:1445BindingDB,ChEMBL

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