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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	SMR000130166
Molecular formula	C22H28N4O3
IUPAC name	N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
Molecular weight	396.491
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.4
Synonyms	AKOS003636481 MLS000519748 SR-01000092677-1 CHEMBL1371990 N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide MCULE-7946527939 BDBM62084 MolPort-002-957-090 STK149253 cid_4579040 N-[1-[(cyclopentylamino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyrazinecarboxamide AC1NDO8A MLS-0079438.0001 SR-01000092677 N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(2-furfuryl)pyrazinamide ZINC2457437 HMS2355G22 REGID_for_CID_4579040 [ Show all ]
Inchi Key	BXSQZDXBPVRFFZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N4O3/c27-20(19-15-23-12-13-24-19)26(16-18-9-6-14-29-18)22(10-4-1-5-11-22)21(28)25-17-7-2-3-8-17/h6,9,12-15,17H,1-5,7-8,10-11,16H2,(H,25,28)
PubChem CID	4579040
ChEMBL	CHEMBL1371990
IUPHAR	N/A
BindingDB	62084
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	<10000.0 nM	PubChem BioAssay data set	ChEMBL
EC50	<32000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
EC50	10000.0 nM	N/A	BindingDB
IC50	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	32000.0 nM	N/A	BindingDB

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