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	Lysophosphatidic acid receptor 1
Species	Rattus norvegicus (Rat)
Gene	Lpar1
Synonym	Lysophosphatidic acid receptor Edg-2 Lpar1 LPA1 receptor LPA-1 LPA receptor 1 GPR26 endothelial differentiation gene 2, lysophosphatidic acid G-protein-coupled receptor, 2 EDG2 VZG1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	364
Amino acid sequence	MAAASTSSPVISQPQFTAMNEQQCFYNESIAFFYNRSGKYLATEWNTVSKLVMGLGITVCVFIMLANLLVMVAIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWLLRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIWTMAIVMGAIPSVGWNCICDIDHCSNMAPLYSDSYLVFWAIFNLVTFVVMVVLYAHIFGYVRQRTMRMSRHSSGPRRNRDTMMSLLKTVVIVLGAFIVCWTPGLVLLLLDVCCPQCDVLAYEKFFLLLAEFNSAMNPIIYSYRDKEMSATFRQILCCQRNENPNGPTEGSDRSASSLNHTILAGVHSNDHSVV
UniProt	P61794
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	CHEMBL4595
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	Ki16425
Molecular formula	C23H23ClN2O5S
IUPAC name	3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
Molecular weight	474.956
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	4.5
Synonyms	AS-16643 CS-0510 HY-13285 MolPort-009-019-392 SMR004701298 3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoic acid ABP000482 BDBM50170859 EX-5959 Ki-16425 RTX-011121 Y0241 3-((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)benzyl)thio)propanoic acid 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-isoxazol-5-yl]phenyl]methylsulfanyl]propanoic acid AN-531 GTPL2907 KS-0000182E SC-49718 3-(4-[4-([1-(2-Chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio)propanoic acid 355025-24-0 BCP01848 CTK8F0787 KB-53039 NCGC00165816-01 SW219841-1 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid A822840 AK-43274 BRD-A25569250-001-01-7 EX-A2249 Ki-16425, 355025-24-0 s1315 3-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonylamino)-3-methylisoxazol-5-yl)benzylthio)propanoic acid 3-[[4-[4-[[1-(2-chlorophenyl)ethoxy-oxomethyl]amino]-3-methyl-5-isoxazolyl]phenyl]methylthio]propanoic acid AOB33750 CHEMBL361501 HMS3654H15 MLS006010196 SCHEMBL3841276 3-(4-{4-[1-(2-Chloro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-benzylsulfanyl)-propionic acid 4CA-0694 BCP9000813 DTXSID90438772 Ki 16425 NCGC00165816-02 W-5340 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid AB0035833 AKOS015842002 CHEBI:91194 FT-0705425 SB19554 3-(4-[4-([1-(2-chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio) propanoic acid 3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid [ Show all ]
Inchi Key	LLIFMNUXGDHTRO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
PubChem CID	10367662
ChEMBL	CHEMBL361501
IUPHAR	2907
BindingDB	50170859
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	160.0 nM	PMID17467986	BindingDB,ChEMBL

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