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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	Naltrindole
Molecular formula	C26H26N2O3
IUPAC name	(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
Molecular weight	414.505
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	3.3
Synonyms	D0M2EX NTI 4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)- CHEBI:81528 GTPL1641 WIYUZYBFCWCCQJ-IFKAHUTRSA-N (4bs,8r,8as,14br)-7-(Cyclopropylmethyl)-5,6,7,8,14,14b-Hexahydro-4,8-Methano[1]benzofuro[2,3-A]pyrido[4,3-B]carbazole-1,8a(9h)-Diol 4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)- (9CI) CHEMBL567175 [3H]naltrindole 17-Cyclopropylmethyl-6,7-dehydro-4,5-epoxy-3,14-dihydroxy-6,7,2',3'-indolomorphinan BDBM50370067 EJ4 SCHEMBL12013202 4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (8R-(4bS,8alpha,8abeta,14bbeta))- CHEMBL1237164 GTPL3829 ZINC3802871 111555-53-4 4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, [8R-(4bS,8alpha,8abeta,14bbeta)]- D08IXN NIH 10589 C18128 G167Z38QA4 UNII-G167Z38QA4 4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-, (4bS,8R,8aS,14bR)- HMS2089E12 [3H]-naltrindole [ Show all ]
Inchi Key	WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Inchi ID	InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
PubChem CID	5497186
ChEMBL	CHEMBL567175
IUPHAR	1641, 3829
BindingDB	50370067
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	12.0 %	PMID18637671	ChEMBL
Activity	32.0 -	PMID7515442	ChEMBL
EC50	4.95 Ke nM-1	PMID12672258	ChEMBL
EC50	4.95 nM	PMID12825957	ChEMBL
IC50 ratio	5.4 -	PMID1851846	ChEMBL
Ke	4.95 nM	PMID15456250, PMID15588100, PMID24973818, PMID11784158	ChEMBL
Ke	16.1 nM	PMID14711299, PMID16942033	ChEMBL
Ki	2.9 nM	PMID19282177	ChEMBL
Ki	4.4 nM	PMID12930147	ChEMBL
Ki	10.0 nM	PMID24973818, PMID9686407	BindingDB,IUPHAR
Ki	10.1 nM	PMID12672258, PMID15588100, PMID12825957, PMID11784158, PMID15456250, PMID24973818	ChEMBL
Ki	14.7 nM	PMID26048798	ChEMBL
Ki	15.0 nM	PMID26048798	BindingDB
Ki	30.0 nM	PMID11597422	ChEMBL
Ki	75.0 nM	PMID19595591	ChEMBL
Ratio	5.4 -	PMID8126697	ChEMBL
Ratio	150.0 -	PMID12565965	ChEMBL
Selectivity ratio	354.0 -	PMID9207938	ChEMBL

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