Zhang Lab

National University of Singapore

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

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 M1
Species	Rattus norvegicus (Rat)
Gene	Chrm1
Synonym	cholinergic receptor, muscarinic 1 cholinergic receptor, muscarinic 1, CNS cholinergic receptor M1 muscarinic acetylcholine receptor M1 receptor M1R Chrm-1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	460
Amino acid sequence	MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProt	P08482
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL276
IUPHAR	13
DrugBank	N/A

Ligand

Name	Botiacrine
Molecular formula	C20H24N2OS
IUPAC name	S-[2-(dimethylamino)ethyl] 9,9-dimethylacridine-10-carbothioate
Molecular weight	340.485
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.7
Synonyms	032WJR708Q L000986 SCHEMBL2110391 4774-53-2 Botiacrino [INN-Spanish] NSC_71202 AC1Q68Y6 CAS_4774-53-2 S-(2-dimethylaminoethyl) 9,9-dimethylacridine-10-carbothioate 10(9H)-Acridinecarbothioic acid, 9,9-dimethyl-, S-(2-(dimethylamino)ethyl) ester Botiacrine [INN] LS-14237 UNII-032WJR708Q Botiacrinum S-(2-(Dimethylamino)ethyl) 9,9-dimethyl-10(9H)-acridinecarbothioate BDBM82374 CHEMBL2106109 s-[2-(dimethylamino)ethyl] 9,9-dimethylacridine-10(9h)-carbothioate 10-Acridancarbothioic acid, 9,9-dimethyl-, S-(2-(dimethylamino)ethyl) ester Botiacrino Mo 876 ZINC1038 AC1L2FQD Botiacrinum [INN-Latin] S-(2-(Dimethylamino)ethyl)-9,9-dimethyl-10-acridancarbothioate [ Show all ]
Inchi Key	QXRUCDDVUMKOPI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3
PubChem CID	71202
ChEMBL	N/A
IUPHAR	N/A
BindingDB	82374
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3.02 nM	PMID2250662	BindingDB

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