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 DMFold 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 M2
SpeciesRattus norvegicus (Rat)
GeneChrm2
Synonymcholinergic receptor
cholinergic receptor, muscarinic 2
AChR M2
Chrm-2
M2 muscarinic acetylcholine receptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length466
Amino acid sequenceMNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNSKQTCIKIVTKAQKGDVCTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProtP10980
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL309
IUPHAR14
DrugBankN/A

Ligand

NameCHEMBL103189
Molecular formulaC23H26N4OS
IUPAC name11-[2-[(9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethanethioyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Molecular weight406.548
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP2.4
Synonyms11-((S)-2-Octahydro-quinolizin-1-yl-thioacetyl)-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one
BDBM50082335
Inchi KeyAGKOAFGRVCVBFH-CVMIBEPCSA-N
Inchi IDInChI=1S/C23H26N4OS/c28-23-17-8-1-2-11-20(17)27(22-18(25-23)9-5-12-24-22)21(29)15-16-7-6-14-26-13-4-3-10-19(16)26/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,28)/t16?,19-/m0/s1
PubChem CID44333822
ChEMBLCHEMBL103189
IUPHARN/A
BindingDB50082335
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50760.0 nMPMID10571170BindingDB,ChEMBL

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