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

NameTrace amine-associated receptor 1
SpeciesHomo sapiens (Human)
GeneTAAR1
Synonymtrace amine receptor 1
TAR1
TaR-1
TA1 receptor
TRAR1
DiseaseN/A
Length339
Amino acid sequenceMMPFCHNIINISCVKNNWSNDVRASLYSLMVLIILTTLVGNLIVIVSISHFKQLHTPTNWLIHSMATVDFLLGCLVMPYSMVRSAEHCWYFGEVFCKIHTSTDIMLSSASIFHLSFISIDRYYAVCDPLRYKAKMNILVICVMIFISWSVPAVFAFGMIFLELNFKGAEEIYYKHVHCRGGCSVFFSKISGVLTFMTSFYIPGSIMLCVYYRIYLIAKEQARLISDANQKLQIGLEMKNGISQSKERKAVKTLGIVMGVFLICWCPFFICTVMDPFLHYIIPPTLNDVLIWFGYLNSTFNPMVYAFFYPWFRKALKMMLFGKIFQKDSSRCKLFLELSS
UniProtQ96RJ0
Protein Data BankN/A
GPCR-HGmod modelQ96RJ0
3D structure modelThis predicted structure model is from GPCR-EXP Q96RJ0.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5857
IUPHAR364
DrugBankBE0001044

Ligand

NameMLS003551927
Molecular formulaC30H34N2O7
IUPAC nameethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
Molecular weight534.609
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.1
SynonymsBDBM96844
cid_53300042
(3S,4aS)-2-keto-3-[2-keto-2-[2-(2-methoxyphenyl)ethylamino]ethyl]-1-piperonyl-3,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl ester
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMR002202672
[ Show all ]
Inchi KeyCNXCAZVTWLYVQH-RCRUUEGKSA-N
Inchi IDInChI=1S/C30H34N2O7/c1-3-37-29(35)30-13-6-9-26(30)32(18-20-10-11-24-25(15-20)39-19-38-24)28(34)22(17-30)16-27(33)31-14-12-21-7-4-5-8-23(21)36-2/h4-5,7-11,15,22H,3,6,12-14,16-19H2,1-2H3,(H,31,33)/t22-,30+/m1/s1
PubChem CID53300042
ChEMBLCHEMBL2132933
IUPHARN/A
BindingDB96844
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC507510.0 nM, PubChem BioAssay data setBindingDB,ChEMBL
IC506465.0 nM, PubChem BioAssay data setBindingDB,ChEMBL

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