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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	U50488
Molecular formula	C19H26Cl2N2O
IUPAC name	2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
Molecular weight	369.33
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.4
Synonyms	C11796 Lopac-U-111 trans-(+/-)-3,4-dichloro-n-methyl-n-(2-[1-pyrrolidinyl]cyclohexyl)benzeneacetamide U50,488 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamide 83913-06-8 NCGC00016071-01 U 50,488 U50488H 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanamide BDBM50000296 GTPL1652 NIH 10533 U-50488 (+)-U-50488 67198-13-4 CCG-205330 Lopac0_001256 trans-3,4-dichloro-N-methyl-N-[2-(1-pyrrolidinyl)-cyclohexyl]-benzeneacetamide U50,488H 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide A843453 CHEMBL441765 NCGC00016071-02 U 50488 UM 1382 3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)-cyclohexyl)-benzeneacetamide, (trans)-Isomer Benzeneacetamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- Lopac-U-110 SCHEMBL332193 U-50488H 83913-05-7 CHEBI:73358 LS-28505 trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide AC1MI0XE D0J1PJ NCGC00163181-01 U-50,488 ZINC643032 [ Show all ]
Inchi Key	VQLPLYSROCPWFF-QZTJIDSGSA-N
Inchi ID	InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
PubChem CID	3036289
ChEMBL	CHEMBL441765
IUPHAR	1652
BindingDB	50000296
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	19.0 %	PMID19640720	ChEMBL
Activity	85.0 -	PMID7515442	ChEMBL
EC50	1.4 nM	PMID17981041	BindingDB,ChEMBL
EC50	2.9 nM	PMID19147366	BindingDB,ChEMBL
EC50	3.4 nM	PMID16051487, PMID16945525	BindingDB,ChEMBL
EC50	4.2 nM	PMID22439881	BindingDB,ChEMBL
EC50	4.5 nM	PMID16777411, PMID15993589, PMID15869877	BindingDB,ChEMBL
EC50	5.7 nM	PMID22204910	BindingDB,ChEMBL
EC50	6.3 nM	PMID20801035	BindingDB,ChEMBL
EC50	9.3 nM	PMID23134120	BindingDB
EC50	9.31 nM	PMID23134120	ChEMBL
EC50	11.0 nM	PMID26330078	BindingDB
EC50	14.0 nM	PMID10893307	BindingDB
EC50	14.4 nM	PMID10893307	ChEMBL
EC50	30.0 nM	PMID18380425	BindingDB,ChEMBL
EC50	36.0 nM	PMID17935988, PMID19282177, PMID23434225, PMID16942039, PMID19027293, PMID19091564, PMID18417347, PMID23142613	BindingDB,ChEMBL
EC50	46.0 nM	PMID17407276, PMID17276685, PMID14613319, PMID17433695	BindingDB,ChEMBL
EC50	630.96 nM	PMID27234885	ChEMBL
EC50	631.0 nM	PMID27234885	BindingDB
ED50	27.0 nM	PMID25599950	ChEMBL
Efficacy	100.0 %	PMID16051487, PMID16777411, PMID15869877	ChEMBL
Emax	77.0 %	PMID17935988, PMID19282177, PMID19027293, PMID16942039, PMID23434225, PMID19091564, PMID18417347, PMID23142613	ChEMBL
Emax	93.0 %	PMID23134120	ChEMBL
Emax	99.0 %	PMID25599950	ChEMBL
Emax	100.0 %	PMID19147366	ChEMBL
Emax	110.0 %	PMID17276685, PMID17407276, PMID14613319, PMID17433695	ChEMBL
Emax	140.0 %	PMID22439881	ChEMBL
IC50	0.3 nM	PMID25087049	ChEMBL
IC50	0.3 nM	PMID25087049	BindingDB
IC50	0.55 nM	PMID18588282	ChEMBL
IC50	0.64 nM	PMID27876250	ChEMBL
IC50	0.69 nM	PMID11906279	BindingDB
IC50	0.69 nM	PMID11906279	ChEMBL
IC50	0.75 nM	PMID23466604	ChEMBL
IC50	0.84 nM	PMID23582449	ChEMBL
IC50	1.99 nM	PMID19640720	BindingDB,ChEMBL
IC50	2.5 nM	PMID18983139	ChEMBL
IC50	6.4 nM	PMID27876250	BindingDB
IC50	370.0 nM	PMID8393489, PMID1310743	BindingDB,ChEMBL
Ki	0.199526 - 15.8489 nM	PMID9686407, PMID7869844, PMID7624359, PMID9262330, PMID6129321, PMID14718611	IUPHAR
Ki	0.2 nM	PMID23134120	ChEMBL
Ki	0.2 nM	PMID23134120	BindingDB
Ki	0.5 nM	PMID23466604	ChEMBL
Ki	0.69 nM	PMID20478711	BindingDB,ChEMBL
Ki	0.73 nM	PMID21621410	BindingDB
Ki	0.95 nM	PMID21621410	BindingDB
Ki	1.2 nM	PMID20801035	BindingDB,ChEMBL
Ki	1.4 nM	PMID16051487, PMID16945525, PMID16777411, PMID15869877, PMID15993589	BindingDB,ChEMBL
Ki	1.5 nM	PMID20441176	BindingDB,ChEMBL
Ki	1.6 nM	PMID19147366	BindingDB,ChEMBL
Ki	1.7 nM	PMID18983139	ChEMBL
Ki	2.2 nM	PMID17981041	BindingDB,ChEMBL
Ki	2.7 nM	PMID26330078	BindingDB
Ki	2.9 nM	PMID22995061, PMID25051243	BindingDB,ChEMBL
Ki	4.5 nM	PMID22204910	BindingDB,ChEMBL
Ki	6.08 nM	PMID27185012	ChEMBL
Ki	6.1 nM	PMID27185012	BindingDB
Ki	15.0 nM	Bioorg. Med. Chem. Lett., (1992) 2:7:715,	BindingDB,ChEMBL
Ratio	28.0 -	PMID9822548	ChEMBL

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