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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	SMR000047809
Molecular formula	C27H25N3O5
IUPAC name	5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Molecular weight	471.513
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.1
Synonyms	5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-hydroxyphenyl)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one BDBM61406 MLS000889797 (3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-hydroxyphenyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one AC1NTX1V CHEMBL1528960 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one AKOS005628518 MCULE-7021532721 (3Z)-5-homoveratryl-4-(3-hydroxyphenyl)-3-(6-ketocyclohexa-2,4-dien-1-ylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one CCG-145119 MolPort-000-483-711 (3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-hydroxyphenyl)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one AC1OB3RV cid_5390028 STK848865 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one AKOS016305196 MLS000084110 (3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-hydroxyphenyl)-3-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one 879935-41-8 MolPort-000-800-376 5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one AKOS001846788 HMS2358G07 Z57907181 [ Show all ]
Inchi Key	BNFLLENUFLBETF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H25N3O5/c1-34-21-11-10-16(14-22(21)35-2)12-13-30-26(17-6-5-7-18(31)15-17)23-24(28-29-25(23)27(30)33)19-8-3-4-9-20(19)32/h3-11,14-15,26,31-32H,12-13H2,1-2H3,(H,28,29)
PubChem CID	666598
ChEMBL	CHEMBL1528960
IUPHAR	N/A
BindingDB	61406
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	2698.29 nM	N/A	BindingDB
IC50	2698.29 nM	PubChem BioAssay data set	ChEMBL

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