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GPCR

Name	G-protein coupled receptor 35
Species	Homo sapiens (Human)
Gene	GPR35
Synonym	G-protein coupled receptor 3 GPR35 KYNA receptor Kynurenic acid receptor
Disease	N/A
Length	309
Amino acid sequence	MNGTYNTCGSSDLTWPPAIKLGFYAYLGVLLVLGLLLNSLALWVFCCRMQQWTETRIYMTNLAVADLCLLCTLPFVLHSLRDTSDTPLCQLSQGIYLTNRYMSISLVTAIAVDRYVAVRHPLRARGLRSPRQAAAVCAVLWVLVIGSLVARWLLGIQEGGFCFRSTRHNFNSMAFPLLGFYLPLAVVVFCSLKVVTALAQRPPTDVGQAEATRKAARMVWANLLVFVVCFLPLHVGLTVRLAVGWNACALLETIRRALYITSKLSDANCCLDAICYYYMAKEFQEASALAVAPSAKAHKSQDSLCVTLA
UniProt	Q9HC97
Protein Data Bank	N/A
GPCR-HGmod model	Q9HC97
3D structure model	This predicted structure model is from GPCR-EXP Q9HC97.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1293267
IUPHAR	102
DrugBank	BE0005562

Ligand

Name	MLS-0435426.0001
Molecular formula	C24H21N3O5S2
IUPAC name	4-[[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
Molecular weight	495.568
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.1
Synonyms	4-{[2-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}benzoic acid MCULE-3732021413 AKOS002091106 MolPort-007-917-479 4-[[2-[[2-(4-ethoxyanilino)-2-oxoethyl]thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]methyl]benzoic acid CHEMBL1355774 SR-01000564975-1 4-[[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid BDBM64816 SMR000634446 4-[[4-keto-2-[[2-keto-2-(p-phenetidino)ethyl]thio]thieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid cid_4362054 ZINC2932483 AC1N9KAT MLS001028323 4-[[2-[2-[(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-thieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid SR-01000564975 [ Show all ]
Inchi Key	CKNCJMOHYJHECA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H21N3O5S2/c1-2-32-18-9-7-17(8-10-18)25-20(28)14-34-24-26-19-11-12-33-21(19)22(29)27(24)13-15-3-5-16(6-4-15)23(30)31/h3-12H,2,13-14H2,1H3,(H,25,28)(H,30,31)
PubChem CID	4362054
ChEMBL	CHEMBL1355774
IUPHAR	N/A
BindingDB	64816
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	14460.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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