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GPCR

Name	Lysophosphatidic acid receptor 1
Species	Homo sapiens (Human)
Gene	LPAR1
Synonym	lysophosphatidic acid receptor Edg-2 Lpar1 LPA1 receptor Lysophosphatidic acid receptor Edg-2 {ECO:0000303\|PubMed:9070858} LPA-1 LPA receptor 1 GPR26 endothelial differentiation gene 2, lysophosphatidic acid G-protein-coupled receptor, 2 EDG2 VZG1 [ Show all ]
Disease	Idiopathic pulmonary fibrosis
Length	364
Amino acid sequence	MAAISTSIPVISQPQFTAMNEPQCFYNESIAFFYNRSGKHLATEWNTVSKLVMGLGITVCIFIMLANLLVMVAIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWLLRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIWTMAIVMGAIPSVGWNCICDIENCSNMAPLYSDSYLVFWAIFNLVTFVVMVVLYAHIFGYVRQRTMRMSRHSSGPRRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDVCCPQCDVLAYEKFFLLLAEFNSAMNPIIYSYRDKEMSATFRQILCCQRSENPTGPTEGSDRSASSLNHTILAGVHSNDHSVV
UniProt	Q92633
Protein Data Bank	4z36, 4z35, 4z34
GPCR-HGmod model	Q92633
3D structure model	This structure is from PDB ID 4z36.
BioLiP	BL0315557, BL0315553, BL0315554, BL0315555, BL0315556, BL0315558
Therapeutic Target Database	T92640
ChEMBL	CHEMBL3819
IUPHAR	272
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	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 AKOS015842002 CHEBI:91194 FT-0705425 SB19554 3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoic acid AS-16643 CS-0510 HY-13285 MolPort-009-019-392 SMR004701298 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 ABP000482 BDBM50170859 EX-5959 Ki-16425 RTX-011121 Y0241 3-(4-[4-([1-(2-Chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio)propanoic acid 355025-24-0 AN-531 GTPL2907 KS-0000182E SC-49718 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid A822840 BCP01848 CTK8F0787 KB-53039 NCGC00165816-01 SW219841-1 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 AK-43274 BRD-A25569250-001-01-7 EX-A2249 Ki-16425, 355025-24-0 s1315 3-(4-{4-[1-(2-Chloro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-benzylsulfanyl)-propionic acid 4CA-0694 AOB33750 CHEMBL361501 HMS3654H15 MLS006010196 SCHEMBL3841276 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid AB0035833 BCP9000813 DTXSID90438772 Ki 16425 NCGC00165816-02 W-5340 [ 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
Activity	16.0 %	MedChemComm, (2015) 6:6:1149	ChEMBL
IC50	46.0 nM	PMID20056548	BindingDB,ChEMBL
IC50	160.0 nM	PMID22894757	BindingDB,ChEMBL
IC50	510.0 nM	PMID17467986	BindingDB,ChEMBL
IC50	762.0 nM	PMID16033271	BindingDB
IC50	762.0 nM	PMID16033271	ChEMBL
Ki	425.0 nM	PMID16033271	BindingDB,ChEMBL

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