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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MLS-0421957.0001
Molecular formula	C25H34N4O4S
IUPAC name	3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
Molecular weight	486.631
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.1
Synonyms	3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide HMS3050M05 AKOS007989816 MLS002179645 CHEMBL1592197 SMR001268675 3-[[4-(2-ethoxyphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide MCULE-6447382405 BDBM68320 MolPort-005-713-898 3-[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide cid_25161603 ZINC20896095 N,N-dimethyl-3-(4-o-phenetylpiperazine-1-carbonyl)-4-pyrrolidino-benzenesulfonamide [ Show all ]
Inchi Key	FFZVSWSBYQHFGC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H34N4O4S/c1-4-33-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)21-19-20(34(31,32)26(2)3)11-12-22(21)27-13-7-8-14-27/h5-6,9-12,19H,4,7-8,13-18H2,1-3H3
PubChem CID	25161603
ChEMBL	CHEMBL1592197
IUPHAR	N/A
BindingDB	68320
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	<32000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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