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	5-hydroxytryptamine receptor 4
Species	Homo sapiens (Human)
Gene	HTR4
Synonym	5-HT-4 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 5-HT4 receptor 5-HT4 serotonin receptor 4
Disease	N/A
Length	388
Amino acid sequence	MDKLDANVSSEEGFGSVEKVVLLTFLSTVILMAILGNLLVMVAVCWDRQLRKIKTNYFIVSLAFADLLVSVLVMPFGAIELVQDIWIYGEVFCLVRTSLDVLLTTASIFHLCCISLDRYYAICCQPLVYRNKMTPLRIALMLGGCWVIPTFISFLPIMQGWNNIGIIDLIEKRKFNQNSNSTYCVFMVNKPYAITCSVVAFYIPFLLMVLAYYRIYVTAKEHAHQIQMLQRAGASSESRPQSADQHSTHRMRTETKAAKTLCIIMGCFCLCWAPFFVTNIVDPFIDYTVPGQVWTAFLWLGYINSGLNPFLYAFLNKSFRRAFLIILCCDDERYRRPSILGQTVPCSTTTINGSTHVLRDAVECGGQWESQCHPPATSPLVAAQPSDT
UniProt	Q13639
Protein Data Bank	N/A
GPCR-HGmod model	Q13639
3D structure model	This predicted structure model is from GPCR-EXP Q13639.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1875
IUPHAR	9
DrugBank	BE0000084

Ligand

Name	2-Cl-IB-Meca
Molecular formula	C18H18ClIN6O4
IUPAC name	(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Molecular weight	544.734
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.9
Synonyms	1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-?-D-ribofuranuronamide AKOS022181265 CF 102 Cl-IB-MECA HMS2235L10 Namodenoson [USAN] ZINC3995845 (2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide 2-Chloro-N(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-D-ribofuranosyl)adenine B6597 CF102 D11128 KB-276752 SCHEMBL1170028 (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide 2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methylcarboxamide AC1MI03J C-Ibza-MU Chloro-IB-MECA, solid, >=98% (HPLC) DTXSID80167504 Namodenoson UNII-Z07JR07J6C (2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE AM84557 CF-102 CS-5932 HY-12365 NCGC00025001-02 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide AB0047892 BDBM21221 DB12885 MLS002153535 SMR001230862 1-(2-Chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-beta-D-Ribofuranuronamide 2-chloro-N6-(3-iodobenzyl)adenosine-5-N-methylcarboxamide AK-60479 C1-IB-MECA CI-IB-MECA GTPL457 Namodenoson (USAN/INN) Z07JR07J6C (2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 163042-96-4 2Cl-IB-MECA AN-17022 CF-102(2-Cl-IB-MECA) D0U0KR J-009992 SB16983 (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 2-Chloro-N6-(3-iodobenzyl)-adenosine-5 inverted exclamation marka-N-methyluronamide AC-27390 beta-D-Ribofuranuronamide, 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl- CHEMBL431733 DS-16397 MolPort-003-940-691 ST24034136 [ Show all ]
Inchi Key	IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Inchi ID	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
PubChem CID	3035850
ChEMBL	CHEMBL431733
IUPHAR	457
BindingDB	21221
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	>50.0 %	PMID27933810	ChEMBL

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