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	Vanoxerine
Molecular formula	C28H32F2N2O
IUPAC name	1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
Molecular weight	450.574
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	5.6
Synonyms	BCPP000022 BSPBio_000571 D-052 GTPL9983 NCGC00015300-02 NCI60_038175 SPBio_002492 Vanoxerine [INN] 67469-69-6 BPBio1_000629 CCG-204538 DivK1c_006996 Lopac-D-052 NCGC00015300-07 Prestwick1_000386 UNII-90X28IKH43 ZINC22034135 1-(2-bis-[4-FLUOROPHENYL]-METHOXYETHYL)-4-(3-PHENYL-2-PROPYL)PIPERAZINE AC1L1FZ5 API0024562 BRD-K32501161-300-03-9 CHEMBL281594 GBR-12909 NAUWTFJOPJWYOT-UHFFFAOYSA-N NCGC00024581-02 SB16842 Vanoxerina [INN-Spanish] BDBM22165 C28H32F2N2O D0N2HF HY-13217A NCGC00015300-03 Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)- SpecPlus_000900 Vanoxerinum 1-(2-(Bis(p-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine 90X28IKH43 BPBio1_001141 CHEBI:64089 DTXSID8045143 Lopac0_000446 NCGC00015300-08 Prestwick2_000386 Vanoxeamine 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine AKOS003588978 BCP21322 BRD-K32501161-300-04-7 CS-2714 GBR12909 NCGC00015300-01 NCGC00024581-03 SCHEMBL246574 4145AH Biomol-NT_000010 CAS-67469-78-7 DB03701 KBio1_001940 NCGC00015300-04 Prestwick0_000386 Tocris-0421 Vanoxerinum [INN-Latin] 1-(2-BIS -[4-FLUOROPHENYL]- METHOXYETHYL)-4-(3-PHENYL- 2-PROPYL)PIPERAZINE AB00053750 API0015860 BRD-K32501161-001-01-7 Gbr 12909 LS-187205 NCGC00024581-01 Prestwick3_000386 Vanoxerina 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine [ Show all ]
Inchi Key	NAUWTFJOPJWYOT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
PubChem CID	3455
ChEMBL	CHEMBL281594
IUPHAR	N/A
BindingDB	22165
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Potency	1584.9 nM	PubChem BioAssay data set	ChEMBL
Potency	7943.3 nM	PubChem BioAssay data set	ChEMBL

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