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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	JD-5037
Molecular formula	C27H27Cl2N5O3S
IUPAC name	(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
Molecular weight	572.505
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	5.7
Synonyms	JD5037 1392116-14-1 SCHEMBL17748178 AKOS032947048 ENZ75DG2Z6 ZINC95574163 (S)-2-((S,E)-3-(4-chlorophenyl)-N'-((4-chlorophenyl)sulfonyl)-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamido)-3-methylbutanamide BDBM50392283 JD 5037;JD5037 MolPort-044-561-127 CHEMBL2153670 UNII-ENZ75DG2Z6 BCP23654 EX-A2516 (S)-2-((Z)-(((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-chlorophenylsulfonamido)methylene)amino)-3-methylbutanamide Butanamide, 2-((((4S)-3-(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-pyrazol-1-yl)(((4-chlorophenyl)sulfonyl)amino)methylene)amino)-3-methyl-, (2S)- SCHEMBL15451761 ACN-044009 CS-6325 US9517228, Example 4 (2S,4'S) BDBM286106 HY-18697 [ Show all ]
Inchi Key	GTCSIQFTNPTSLO-RPWUZVMVSA-N
Inchi ID	InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1
PubChem CID	66553204
ChEMBL	CHEMBL2153670
IUPHAR	N/A
BindingDB	50392283
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.5 nM	PMID22959249	BindingDB,ChEMBL
IC50	2.0 nM	PMID22959249	BindingDB

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