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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	Ibipinabant
Molecular formula	C23H20Cl2N4O2S
IUPAC name	(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
Molecular weight	487.399
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.3
Synonyms	CHEMBL412262 Ibipinabant; SLV 319, (S)-(-)- SLV 319 (4s)-(-)-3-(4-chlorophenyl)-N-methyl-N'-[(4-chlorophenyl)sulfonyl]-4-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamidine 1794AH 4-Chloro-N-[1-[(S)-3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-benzenesulfonamide BMS 646256 GTPL9234 LS-193349 SR-01000946296 (S)-3-(4-chlorophenyl)-N''-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide 4S-(-)-3-(4-chlorophenyl)-N-methyl-N''-[(4-chlorophenyl)-sulfonyl]-4-phenyl-4,5-dihydro-1H-pyrazole-1-caboxamidine C23H20Cl2N4O2S Ibipinabant (USAN/INN) O5CSC6WH1T ZINC3964747 (S)-SLV 319 1H-Pyrazole-1-carboximidamide, 3-(4-chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-4,5-dihydro-N'-methyl-4-phenyl-, (4S)- B7689 D09349 JD 5001 SLV-319 (4S)-3-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-4,5-dihydropyrazole-1-carboximidamide 4-Chloro-N-[1-[(S)-3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(Z)-ylidene]-benzenesulfonamide BMS-646256 HMS3650K08 MolPort-042-665-746 SR-01000946296-1 (S)-3-(4-chlorophenyl)-N''-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine Ibipinabant [USAN:INN] SCHEMBL304252 ( inverted exclamation markA)-SLV 319 (S,Z)-3-(4-chlorophenyl)-N-(4-chlorophenylsulfonyl)-N''-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine 213I103 BDBM50230537 DB12649 JD-5001 SLV319 (E)-(4S)-3-(4-Chlorophenyl)-N'-((4-chlorophenyl)sulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide 464213-10-3 BRD-K17023466-001-01-3 NCGC00386621-02 UNII-O5CSC6WH1T (S)-3-(4-chlorophenyl)-N-(4-chlorophenylsulfonyl)-N''-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine [ Show all ]
Inchi Key	AXJQVVLKUYCICH-OAQYLSRUSA-N
Inchi ID	InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
PubChem CID	9826744
ChEMBL	CHEMBL412262
IUPHAR	9234
BindingDB	50230537
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Activity	4.09 pmol	PMID18207393	ChEMBL
IC50	17.0 nM	PMID17181138	ChEMBL
IC50	19.95 nM	PMID19338356	ChEMBL
Kd	0.1259 nM	PMID16140010, PMID20137935, PMID14736243	ChEMBL
Ki	0.42 nM	PMID21962575	ChEMBL
Ki	3.162 nM	PMID19338356	ChEMBL
Ki	4.1 nM	PMID18083560	ChEMBL
Ki	7.8 nM	PMID14736243	IUPHAR
Ki	7.8 nM	PMID16140010, PMID20137935, PMID18363352, PMID19520572, PMID14736243	BindingDB,ChEMBL
Ki	8.0 nM	PMID18335976	ChEMBL

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