Zhang Lab

University of Michigan

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

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Muscarinic acetylcholine receptor M2
Species	Homo sapiens (Human)
Gene	CHRM2
Synonym	cholinergic receptor AChR M2 M2 muscarinic acetylcholine receptor M2 receptor Chrm-2 cholinergic receptor, muscarinic 2, cardiac cholinergic receptor, muscarinic 2 [ Show all ]
Disease	Urinary incontinence Heart failure Nausea; Addiction Parkinson's disease Peptic ulcer Stabilize muscle contractions Unspecified Cardiovascular disorder Asthma Alzheimer disease [ Show all ]
Length	466
Amino acid sequence	MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQDPVSPSLVQGRIVKPNNNNMPSSDDGLEHNKIQNGKAPRDPVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIRIGTKTPKSDSCTPTNTTVEVVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	P08172
Protein Data Bank	5zkc, 4mqs, 4mqt, 5yc8, 5zk3, 5zkb, 5zk8
GPCR-HGmod model	P08172
3D structure model	This structure is from PDB ID 5zkc.
BioLiP	BL0433341, BL0433216, BL0263147, BL0263146, BL0263145, BL0433339, BL0433340, BL0433338
Therapeutic Target Database	T46185
ChEMBL	CHEMBL211
IUPHAR	14
DrugBank	BE0000560

Ligand

Name	AF-DX 384
Molecular formula	C27H38N6O2
IUPAC name	N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
Molecular weight	478.641
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.8
Synonyms	118290-26-9 CAS_119356 HMS3267P13 N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide Z3314 AFDX384 CHEMBL279453 LS-187269 PDSP1_000963 (+)-5,11-Dihydro-11-[[[2-[2-[(dipropylamino)methyl]-piperidin-l-yl]ethyl]amino]carbonyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one BN0056 GTPL3264 N-(2-(2-((Dipropylamino)methyl)piperidin-1-yl)ethyl)-6-oxo-5H-benzo[e]pyrido[3,2-b][1,4]diazepine-11(6H)-carboxamide SR-01000597571 118290-27-0 AF-DX-384 CHEBI:110176 J-003728 NSC_119356 [3H]AF DX-384 5,11-Dihydro-11-[[[2-[2-[(dipropylamino)methyl]-piperidin-1-yl]ethyl]amino]carbonyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one AKOS024456538 D06PVQ MolPort-003-983-506 PDSP2_000947 (-)-5,11-Dihydro-11-[[[2-[2-[(dipropylamino)methyl]-piperidin-l-yl]ethyl]amino]carbonyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one AC1L3ONW BRD-A93436351-001-01-4 GTPL368 N-[2-[2-[(Dipropylamino)methyl]-1-piperidinyl]ethyl]-5,6-dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide SR-01000597571-1 AFDX-384 L003043 PDSP1_000962 [3H]AF-DX 384 5,11-dihydro-11-[[[2-[2-[(dipropylamino)methyl]-piperidin-l-yl]ethyl]amino]carbonyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one BDBM81901 D0HP1O MZDYABXXPZNUCT-UHFFFAOYSA-N SCHEMBL9824222 [ Show all ]
Inchi Key	MZDYABXXPZNUCT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
PubChem CID	119357
ChEMBL	CHEMBL279453
IUPHAR	368, 3264
BindingDB	81901
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	1.99526 nM	PMID1941609	IUPHAR
Ki	5.28 nM	Bioorg. Med. Chem. Lett., (1996) 6:7:785	ChEMBL
Ki	5.3 nM	N/A	BindingDB
Ki	6.0 nM	PMID11354386	BindingDB
Ki	6.026 nM	PMID11354386	ChEMBL
Ki	6.03 nM	PMID1994002	BindingDB
Ki	6.30957 nM	PMID1994002	IUPHAR

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