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GLASS

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GPCR

Name	Cannabinoid receptor 1
Species	Homo sapiens (Human)
Gene	CNR1
Synonym	CB1 Central cannabinoid receptor SKR6R THC receptor CB1R CANN6 CB1 receptor Neuronal cannabinoid receptor Cann7 CB-R [ Show all ]
Disease	Obesity; Diabetes Chemotherapy-induced nausea Diabetes; Obesity Drug abuse Hypertension; Diabetes; Obesity Insomnia Ischemia Lipid metabolism disorder Metabolic disorders Obesity Type 2 diabetes Schizophrenia Psychotic disorders Postherpetic neuralgia Ovarian cancer Obesity; Metabolic disorders Nicotine dependence; Obesity Neuropathic pain Cerebrovascular ischaemia Central nervous system disease Pain Anorexia Endocrine disease [ Show all ]
Length	472
Amino acid sequence	MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProt	P21554
Protein Data Bank	5tjv, 5u09, 5xr8, 5xra, 6n4b, 5tgz
GPCR-HGmod model	P21554
3D structure model	This structure is from PDB ID 5tjv.
BioLiP	BL0384680, BL0364157, BL0384679, BL0384681, BL0384682, BL0384683, BL0384684, BL0440253, BL0440254,BL0440255, BL0363267, BL0361447, BL0361446
Therapeutic Target Database	T76685
ChEMBL	CHEMBL218
IUPHAR	56
DrugBank	BE0000061

Ligand

Name	MLS000778974
Molecular formula	C17H13F3N2O3
IUPAC name	4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
Molecular weight	350.297
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	3.7
Synonyms	AKOS002228672 HMS2743K09 SMR000415669 (4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-3-pyrazolin-3-ylidene]cyclohexa-2,5-dien-1-one 4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol CHEMBL1460039 MLS-0392664.0001 ZINC85382232 3-hydroxy-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one AB00114303-01 AC1O9FFO F0758-0081 MolPort-000-811-251 (4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienone 4-[4-(4-Methoxy-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzene-1,3-diol BDBM61556 IFLab1_003427 ST50471194 (4E)-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-ylidene]-3-oxidanyl-cyclohexa-2,5-dien-1-one 4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzene-1,3-diol cid_5732140 394237-70-8 AC1NUKIQ AC1Q4A45 HMS1421L17 MolPort-001-818-970 (4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one 4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzenediol MCULE-2287753261 STK829623 (4Z)-3-hydroxy-4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one EU-0039436 MLS000778974-02 4-(4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl)benzene-1,3-diol AC1NWN1Y [ Show all ]
Inchi Key	FVVBPMRBFOQCQK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H13F3N2O3/c1-25-11-5-2-9(3-6-11)14-15(21-22-16(14)17(18,19)20)12-7-4-10(23)8-13(12)24/h2-8,23-24H,1H3,(H,21,22)
PubChem CID	1322439
ChEMBL	CHEMBL1460039
IUPHAR	N/A
BindingDB	61556
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	8820.0 nM	PubChem BioAssay data set	ChEMBL

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