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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Carbetapentane citrate
Molecular formula	C26H39NO10
IUPAC name	2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular weight	525.595
Hydrogen bond acceptor	11
Hydrogen bond donor	4
XlogP	None
Synonyms	DTXSID10177717 HMS2096M15 I14-11705 MLS000859895 1-Phenylcyclopentane-1-carboxylic Acid Diethylaminoethoxyethyl Ester Citrate NCGC00017090-01 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate Pentoxyverine citrate A839013 SR-01000075435-1 Astomatop (TN) Toclase citrate W-107426 Carbetapentone citrate CS-4577 EU-0100313 HMS3266A18 Lopac-C-4662 NCGC00016128-01 2-(2(Diethylamino)ethoxy)ethyl 1-phenyl-cyclopentanecarboxylate citrate (1:1) NCGC00093760-03 2-hydroxypropane-1,2,3-tricarboxylic acid; 1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester Pharmakon1600-01501129 AC1Q68D8 SR-01000075435-5 BCP13538 C-23076 CCG-39029 D01260 HMS1921H13 HMS501B18 LS-57907 077P236 NCGC00016128-04 2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate dihydrogen citrate NSC757833 4SH0MFJ5HJ SPECTRUM1501129 AN-7038 ST24048885 Tox21_500313 Carbetapentane citrate salt CHEMBL1256696 EINECS 245-449-5 HMS2233B06 KB-279711 MLS002207180 1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester citrate NCGC00093760-01 2-(2-diethylaminoethyloxy)ethyl 1-phenylcyclopentane-1-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid Pentoxyverine citrate (JP17) AC-19682 SR-01000075435-11 Atussil Citrate Caretapentane Citrate CTK8F8456 FT-0630493 HMS3370A07 Loucarbate NCGC00016128-02 2-(2-(diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate NCGC00260998-01 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid Prestwick_748 AK115683 SR-01000075435-7 BN0126 Carbetapentane (citrate) CHEBI:31352 Diethyl(2-(2-((1-phenylcyclopentyl)formyloxy)ethoxy)ethyl)ammoniumdihydrogen 2-hydroxypropane-1,2,3-tricarboxylate HMS2092F03 HY-B1055 MFCD00055697 1-Phenyl-cyclopentanecarboxylic acid 2-[2-(Diethylamino)ethoxy]ethyl ester citrate NCGC00016128-05 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane carboxylate citrate Pentoxiverine citrate 5585-88-6 SR-01000075435 AS-35372 Toclase UNII-4SH0MFJ5HJ Carbetapentane citrate [NF] citric acid; 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate Ethanol, 2-(2-(diethylamino)ethoxy)-, 1-phenylcyclopentanecarboxylate (ester) citrate HMS3260P08 KS-00000XMF MolPort-003-666-361 1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester citrate salt NCGC00093760-02 2-(Diethylaminoethoxy)ethyl 1-Phenyl-1-cyclopentanecarboxylate Citrate Pentoxyverine citrate,(S) AC1L3J2X SR-01000075435-3 AX8119983 CAS-23142-01-0 Cyclopentanecarboxylic acid, 1-phenyl-, 2-(2-(diethylamino)ethoxy)ethyl ester, citrate (1:1) HMS1569M15 HMS3713M15 LP00313 NCGC00016128-03 2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate (1:1) NSC-757833 23142-01-0 SCHEMBL160096 AKOS015899622 SR-01000075435-8 C 4662 [ Show all ]
Inchi Key	AKJDEXBCRLOVTH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
PubChem CID	90010
ChEMBL	CHEMBL1256696
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
7602	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
7603	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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