Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

GPCR

NameBeta-3 adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRB3
SynonymADRB
adrenergic receptor
beta3-adrenoceptor
Adrb-3
beta 3-AR
[ Show all ]
DiseaseUrinary incontinence
Type 2 diabetes
Overactive bladder disorder
Obesity; Type 2 diabetes
Obesity
[ 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
DrugBankBE0004872, BE0001012

Ligand

NameCHEMBL1083053
Molecular formulaC30H35N3O4
IUPAC name2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
Molecular weight501.627
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.2
Synonyms2-(2-(4-(2-hydroxy-3-(2-isopropylphenoxy)propyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(2-{4-[2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
AC1NPYJZ
MolPort-003-060-132
BDBM50319002
[ Show all ]
Inchi KeyANJWGYQQGXYHGI-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H35N3O4/c1-21(2)24-9-3-4-12-27(24)37-20-23(34)19-32-15-13-31(14-16-32)17-18-33-29(35)25-10-5-7-22-8-6-11-26(28(22)25)30(33)36/h3-12,21,23,34H,13-20H2,1-2H3
PubChem CID5187268
ChEMBLCHEMBL1083053
IUPHARN/A
BindingDB50319002
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1480.0 nMPMID20434333BindingDB,ChEMBL

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