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GPCR

Name	Free fatty acid receptor 1
Species	Homo sapiens (Human)
Gene	FFAR1
Synonym	FFA1R G protein-coupled receptor 40 G-protein coupled receptor 40 GPR40 FFA1 receptor
Disease	Type 2 diabetes Non-insulin dependent diabetes Diabetes
Length	300
Amino acid sequence	MDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSLVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALSAGRYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCYVGCLRALARSGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKLGLITGAWSVVLNPLVTGYLGRGPGLKTVCAARTQGGKSQK
UniProt	O14842
Protein Data Bank	5tzy, 5tzr
GPCR-HGmod model	O14842
3D structure model	This structure is from PDB ID 5tzy.
BioLiP	BL0380462, BL0380463, BL0380464
Therapeutic Target Database	T25608
ChEMBL	CHEMBL4422
IUPHAR	225
DrugBank	BE0000688

Ligand

Name	TAK-875
Molecular formula	C29H32O7S
IUPAC name	2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
Molecular weight	524.628
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.7
Synonyms	AK170559 cc-64 Fasiglifam KS-00001CRE RL00413 X7587 3-Benzofuranacetic acid, 6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-, (3S)- AT-35664 CS-0282 GLP1W4JXAH PB24359 TAK 875 [(3s)-6-({2',6'-Dimethyl-4'-[3-(Methylsulfonyl)propoxy]biphenyl-3-Yl}methoxy)-2,3-Dihydro-1-Benzofuran-3-Yl]acetic Acid (S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid ABP000968 BZCALJIHZVNMGJ-HSZRJFAPSA-N DB12491 J-501277 QCR-231 TAK875 2-[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid AKOS025289552 Fasiglifam (INN) MolPort-023-293-501 SC-86271 ZINC68208039 ((3S)-6-((3-(4-(3-Methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid 4phu BCP02430 D0V1WQ GTPL6484 PubChem24441 [(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid 1000413-72-8 A8339 AC-25651 C29H32O7S EX-A203 KB-80796 RL00005 UNII-GLP1W4JXAH 2YB AOB2992 CHEMBL1829174 Fasiglifam [USAN:INN] NCGC00346669-01 SCHEMBL204652 [(3S)-6-([2',6'-DIMETHYL-4'-[3-(METHYLSULFONYL)PROPOXY]BIPHENYL-3-YL]METHOXY)-2,3-DIHYDRO-1-BENZOFURAN-3-YL]ACETIC ACID (3S)-6-[[2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-3-benzofuranacetic acid AB0033816 BDBM50386790 D10336 HY-10480 Q-4156 TAK-875(Fasiglifam) 1000413-72-8 , TAK875 , TAK 875 [ Show all ]
Inchi Key	BZCALJIHZVNMGJ-HSZRJFAPSA-N
Inchi ID	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
PubChem CID	24857286
ChEMBL	CHEMBL1829174
IUPHAR	6484
BindingDB	50386790
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Activity	65.32 %	PMID26482570, PMID26945112, PMID26420383, PMID27020683	ChEMBL
Activity	76.01 %	PMID26945112, PMID27020683, PMID26420383	ChEMBL
EC50	1.9 nM	PMID27994752	BindingDB,ChEMBL
EC50	9.3 nM	PMID27074625	BindingDB
EC50	9.333 nM	PMID27074625	ChEMBL
EC50	14.0 nM	PMID24900210	BindingDB
EC50	14.13 nM	PMID21854074	BindingDB,ChEMBL
EC50	16.0 nM	PMID22490067	BindingDB,ChEMBL
EC50	21.88 nM	PMID22724451	BindingDB
EC50	25.7 nM	PMID22724451	BindingDB
EC50	26.0 nM	PMID22724451	BindingDB
EC50	27.5 nM	PMID27054485	ChEMBL
EC50	28.0 nM	PMID27054485	BindingDB
EC50	29.6 nM	PMID26482570, PMID27020683, PMID26420383	ChEMBL
EC50	30.0 nM	PMID26420383, PMID26482570, PMID27020683	BindingDB
EC50	38.6 nM	PMID25481394	ChEMBL
EC50	39.0 nM	PMID25481394	BindingDB
EC50	42.0 nM	PMID23582779	BindingDB
EC50	57.54 nM	PMID27074625	ChEMBL
EC50	58.0 nM	PMID27074625	BindingDB
EC50	79.4328 nM	PMID21752941, PMID25043059, PMID25787200, PMID24900210	IUPHAR
Emax	89.0 %	PMID27074625	ChEMBL
Emax	100.0 %	PMID27054485	ChEMBL
Emax	108.0 %	PMID27074625	ChEMBL
Ki	28.84 nM	PMID27074625	ChEMBL
Ki	29.0 nM	PMID27074625	BindingDB
Ki	38.0 nM	PMID22490067, PMID24900210	BindingDB
Ratio	6.89 -	PMID25481394	ChEMBL