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
SpeciesMus musculus (Mouse)
GeneTacr2
SynonymTAC2R
Substance K receptor
SP-E receptor
SKR
NKNAR
[ Show all ]
DiseaseN/A for non-human GPCRs
Length384
Amino acid sequenceMGAHASVTDTNILSGLESNATGVTAFSMPGWQLALWATAYLALVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFIYASHNIWYFGSTFCYFQNLFPVTAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAVIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLIYFLPLVVMFAAYSVIGLTLWKRAVPRHQAHGANLRHLQAKKKFVKAMVLVVVTFAICWLPYHLYFILGTFQEDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWGTPTEEDRLELTHTPSISRRVNRCHTKETLFMTGDMTHSEATNGQVGGPQDGEPAGP
UniProtP30549
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2813
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL553617
Molecular formulaC39H49Cl3N4O5
IUPAC name[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
Molecular weight760.194
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogPNone
SynonymsN/A
Inchi KeyRFAAWBVKOSQZKH-KYYDUREMSA-N
Inchi IDInChI=1S/C39H48Cl2N4O5.ClH/c1-42-20-22-44(23-21-42)37(47)39(29-8-6-5-7-9-29)14-17-43(18-15-39)16-12-38(30-10-11-31(40)32(41)26-30)13-19-45(27-38)36(46)28-24-33(48-2)35(50-4)34(25-28)49-3;/h5-11,24-26H,12-23,27H2,1-4H3;1H/t38-;/m0./s1
PubChem CID45264718
ChEMBLCHEMBL553617
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
IC502.19 nMBioorg. Med. Chem. Lett., (1997) 7:19:2531ChEMBL

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