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GLASS

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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
Molecular formula	C7H5ClN4O3
IUPAC name	7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
Molecular weight	228.592
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.2
Synonyms	332164-07-5 C7H5ClN4O3 REGID_for_CID_3128197 cid_3128197 SR-01000597182-1 (7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine BAS 01237148 MLS000678355 SMR000285240 AC1MIXRB HMS2640N19 STL040633 (7-Chloro-4-nitro-benzo[1,2,5]oxadiazol-5-yl)-methyl-amine BDBM54818 MolPort-000-771-073 7-chloranyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine CHEMBL1585390 SR-01000597182 AKOS000606693 MCULE-4885184686 ZINC4894752 [ Show all ]
Inchi Key	BPSVRTPLRKLEPP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
PubChem CID	3128197
ChEMBL	CHEMBL1585390
IUPHAR	N/A
BindingDB	54818
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	2960.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	8476.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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