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GPCR

Name	G-protein coupled receptor 55
Species	Homo sapiens (Human)
Gene	GPR55
Synonym	GPR55
Disease	N/A
Length	319
Amino acid sequence	MSQQNTSGDCLFDGVNELMKTLQFAVHIPTFVLGLLLNLLAIHGFSTFLKNRWPDYAATSIYMINLAVFDLLLVLSLPFKMVLSQVQSPFPSLCTLVECLYFVSMYGSVFTICFISMDRFLAIRYPLLVSHLRSPRKIFGICCTIWVLVWTGSIPIYSFHGKVEKYMCFHNMSDDTWSAKVFFPLEVFGFLLPMGIMGFCCSRSIHILLGRRDHTQDWVQQKACIYSIAASLAVFVVSFLPVHLGFFLQFLVRNSFIVECRAKQSISFFLQLSMCFSNVNCCLDVFCYYFVIKEFRMNIRAHRPSRVQLVLQDTTISRG
UniProt	Q9Y2T6
Protein Data Bank	N/A
GPCR-HGmod model	Q9Y2T6
3D structure model	This predicted structure model is from GPCR-EXP Q9Y2T6.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1075322
IUPHAR	109
DrugBank	BE0005802

Ligand

Name	MLS001163538
Molecular formula	C24H21N3O4S2
IUPAC name	3-[(5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Molecular weight	479.569
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.4
Synonyms	3-[(5E)-5-[[3-(4-methoxy-2-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid CHEMBL1360615 SR-01000788129-1 3-(5-{[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid CHEBI:92256 SMR000497337 3-[(5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid cid_1328217 ZINC15987973 AC1LP9AK MLS003512199 3-[(5E)-4-keto-5-[[3-(4-methoxy-2-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]-2-thioxo-thiazolidin-3-yl]propionic acid SR-01000788129 3-[(5E)-5-[[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid ML215 BDBM61571 MolPort-002-232-188 [ Show all ]
Inchi Key	CNMBEYAZXFHTTF-DEDYPNTBSA-N
Inchi ID	InChI=1S/C24H21N3O4S2/c1-15-12-18(31-2)8-9-19(15)22-16(14-27(25-22)17-6-4-3-5-7-17)13-20-23(30)26(24(32)33-20)11-10-21(28)29/h3-9,12-14H,10-11H2,1-2H3,(H,28,29)/b20-13+
PubChem CID	1328217
ChEMBL	CHEMBL1360615
IUPHAR	N/A
BindingDB	61571
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	664.95 nM	PubChem BioAssay data set	ChEMBL
IC50	664.952 nM	N/A	BindingDB

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