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

NameMuscarinic acetylcholine receptor M3
SpeciesRattus norvegicus (Rat)
GeneChrm3
SynonymM3R
M3 receptor
HM4
Chrm-3
cholinergic receptor, muscarinic 3, cardiac
[ Show all ]
DiseaseN/A for non-human GPCRs
Length589
Amino acid sequenceMTLHSNSTTSPLFPNISSSWVHSPSEAGLPLGTVTQLGSYNISQETGNFSSNDTSSDPLGGHTIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAEAENFVHPTGSSRSCSSYELQQQGVKRSSRRKYGRCHFWFTTKSWKPSAEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSSILNSTKLPSSDNLQVSNEDLGTVDVERNAHKLQAQKSMGDGDNCQKDFTKLPIQLESAVDTGKTSDTNSSADKTTATLPLSFKEATLAKRFALKTRSQITKRKRMSLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLCQCDKRKRRKQQYQQRQSVIFHKRVPEQAL
UniProtP08483
Protein Data Bank4daj, 4u14, 4u15, 4u16, 5zhp
GPCR-HGmod modelN/A
3D structure modelThis structure is from PDB ID 4daj.
BioLiPBL0433837, BL0433838,BL0433839, BL0300355,BL0300356, BL0300353,BL0300354, BL0223908,BL0223909,BL0223910,, BL0300352
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL320
IUPHAR15
DrugBankN/A

Ligand

NameCHEMBL1202000
Molecular formulaC72H85N13O22
IUPAC name11-[2-[6-[8-[6-[bis[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl-methylamino]octyl-methylamino]hexylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;oxalic acid
Molecular weight1484.54
Hydrogen bond acceptor29
Hydrogen bond donor12
XlogPNone
SynonymsN/A
Inchi KeyNIHFUDWBUGPYLR-UHFFFAOYSA-N
Inchi IDInChI=1S/C64H77N13O6.4C2H2O4/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-29-50(53)69-62(81)47-26-23-36-66-59(47)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-30-51(54)70-63(82)48-27-24-37-67-60(48)76)46-58(80)77-55-34-16-13-31-52(55)71-64(83)49-28-25-38-68-61(49)77;4*3-1(4)2(5)6/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83);4*(H,3,4)(H,5,6)
PubChem CID49859835
ChEMBLCHEMBL1202000
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
Ki398.11 nMPMID9767650ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417