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

NameBeta-3 adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRB3
SynonymADRB
Adrb-3
adrenergic receptor
atypical beta-adrenoceptor
beta 3-AR
[ Show all ]
DiseaseUrinary incontinence
Diabetes
Glaucoma
Hypertension
Irritable bowel syndrome
[ Show all ]
Length408
Amino acid sequenceMAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS
UniProtP13945
Protein Data BankN/A
GPCR-HGmod modelP13945
3D structure modelThis predicted structure model is from GPCR-EXP P13945.
BioLiPN/A
Therapeutic Target DatabaseT51408
ChEMBLCHEMBL246
IUPHAR30
DrugBankBE0001012, BE0004872

Ligand

NameCHEMBL1258259
Molecular formulaC27H30N4O3S
IUPAC name4-[2-hydroxy-3-[[1-(5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
Molecular weight490.622
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP4.9
SynonymsBDBM50328290
4-(2-hydroxy-3-(1-(5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
BHBSSMZKXOFWQY-UHFFFAOYSA-N
SCHEMBL4553748
Inchi KeyBHBSSMZKXOFWQY-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H30N4O3S/c1-18-24-26(29-17-30-27(24)35-25(18)19-5-3-2-4-6-19)31-13-11-20(12-14-31)28-15-22(33)16-34-23-9-7-21(32)8-10-23/h2-10,17,20,22,28,32-33H,11-16H2,1H3
PubChem CID24937390
ChEMBLCHEMBL1258259
IUPHARN/A
BindingDB50328290
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC507.8 nMPMID20833036BindingDB,ChEMBL
Efficacy0.35 %PMID20833036ChEMBL
Intrinsic activity1.4 -PMID20833036ChEMBL
Ki499.0 nMPMID20833036BindingDB,ChEMBL

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