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 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

Name5-hydroxytryptamine receptor 1B
SpeciesCricetulus griseus (Chinese hamster)
GeneHTR1B
Synonym5-HT-1B
5-HT1B
Serotonin receptor 1B
DiseaseN/A for non-human GPCRs
Length386
Amino acid sequenceMEEQGIQCAPPPPAASQTGVPLVNLSHNCSAESHIYQDSIALPWKVLLVALLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPVSTMYTVTGRWTLGQVVCDFWLSSDITCCTASIMHLCVIALDRYWAITDAVEYAAKRTPKRAAIMIALVWVFSISISLPPFFWRQAKAEEEVLTCLVNTDHVLYTVYSTGGAFYLPTLLLIALYGRIYVEARSRILKQTPNKTGKRLTRAQLITDSPGSTTSVTSINSRAPDLPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHMATLDFFNWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCAG
UniProtP46636
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3707466
IUPHARN/A
DrugBankN/A

Ligand

NameSCHEMBL932656
Molecular formulaC27H30N6O2
IUPAC nameN-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
Molecular weight470.577
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.5
SynonymsUS8859534, 29
CHEMBL3647287
BDBM136343
Inchi KeyTYRJMRWNDANHBQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H30N6O2/c1-20-8-12-29-25(31-20)9-13-30-27(34)24-19-21-5-4-7-23(26(21)35-24)33-17-15-32(16-18-33)14-10-22-6-2-3-11-28-22/h2-8,11-12,19H,9-10,13-18H2,1H3,(H,30,34)
PubChem CID59636774
ChEMBLCHEMBL3647287
IUPHARN/A
BindingDB136343
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki19.0 nM, NoneBindingDB,ChEMBL

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