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 M1
SpeciesRattus norvegicus (Rat)
GeneChrm1
Synonymcholinergic receptor, muscarinic 1
cholinergic receptor, muscarinic 1, CNS
cholinergic receptor
M1 muscarinic acetylcholine receptor
M1 receptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length460
Amino acid sequenceMNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProtP08482
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL276
IUPHAR13
DrugBankN/A

Ligand

NameCHEMBL134692
Molecular formulaC39H61N7O4
IUPAC name6-amino-N-methyl-N-[8-[methyl-[6-[[5-oxo-5-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)pentyl]amino]hexanoyl]amino]octyl]hexanamide
Molecular weight691.962
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP3.0
SynonymsBDBM50408532
11-(1,12,23-Trioxo-13,22-dimethyl-6,13,22,29-tetraazanonacosane-1-yl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepine-6-one
Inchi KeyHUAYFBQUMUPHRC-UHFFFAOYSA-N
Inchi IDInChI=1S/C39H61N7O4/c1-44(35(47)23-9-7-14-26-40)30-17-5-3-4-6-18-31-45(2)36(48)24-10-8-15-27-41-28-16-13-25-37(49)46-34-22-12-11-20-32(34)39(50)43-33-21-19-29-42-38(33)46/h11-12,19-22,29,41H,3-10,13-18,23-28,30-31,40H2,1-2H3,(H,43,50)
PubChem CID10770914
ChEMBLCHEMBL134692
IUPHARN/A
BindingDB50408532
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki63.0 nMPMID9767650BindingDB
Ki63.1 nMPMID9767650ChEMBL

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