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
SpeciesOryctolagus cuniculus (Rabbit)
GeneTACR2
SynonymNeurokinin A receptor
NK-2 receptor
NK-2R
SKR
Tachykinin receptor 2
DiseaseN/A for non-human GPCRs
Length384
Amino acid sequenceMGACDIVTEANISSDIDSNATGVTAFSMPGWQLALWATAYLALVLVAVVGNATVIWIILAHRRMRTVTNYFIVNLALADLCMATFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSGPGTKAVIAGIWLVALALAFPQCFYSTITMDQGATKCVVAWPEDSGGKMLLLYHLTVIALIYFLPLVVMFVAYSVIGFKLWRRTVPGHQTHGANLRHLRAKKKFVKTMVLVVVTFAVCWLPYHLYFLLGHFQDDIYCRKFIQQVYLVLFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTEEDKLELTHTPSLSVRVNRCHTKETLFLVGDVAPSEAANGQAGGPQDGGAYDF
UniProtP79218
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3433
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL2373191
Molecular formulaC34H40Cl2N4O3
IUPAC name1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
Molecular weight623.619
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP5.6
SynonymsN-Methyl-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(methylcarbamoyl)-4-(2-oxopiperidino)piperidino]butyl]naphthalene-1-carboxamide
Inchi KeyJOQPSSZWMNCVRG-AREMUKBSSA-N
Inchi IDInChI=1S/C34H40Cl2N4O3/c1-37-33(43)34(40-18-6-5-12-31(40)41)16-20-39(21-17-34)19-15-26(25-13-14-29(35)30(36)22-25)23-38(2)32(42)28-11-7-9-24-8-3-4-10-27(24)28/h3-4,7-11,13-14,22,26H,5-6,12,15-21,23H2,1-2H3,(H,37,43)/t26-/m1/s1
PubChem CID73347244
ChEMBLCHEMBL2373191
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
pKB8.44 -PMID11591520ChEMBL

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