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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	naltrexone
Molecular formula	C20H23NO4
IUPAC name	(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular weight	341.407
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.9
Synonyms	CHEMBL19019 Vivitrex Depotrex FT-0696752 LS-92094 N-Cyclopropylmethylnoroxymorphone (-)naltrexone Naltrexone (polymer microcapsule depot, opioid addiction/alcohol dependency), Biotek 16590-41-3 Naltrexone depot (injectable suspension), DrugAbuse Sciences 88088-EP2270005A1 NCGC00024427-03 AN-12941 Prestwick1_000116 BRN 3596648 SCHEMBL34681 Tox21_112007 cyclopropylmethyl(dihydroxy)[?]one W-5099 DSSTox_GSID_46313 HS-0002 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-alpha-epoxy-3,14-dihydroxy- Naltrexona (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one Naltrexone (sustained release), elbion 17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one Naltrexone solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material 88088-EP2298776A1 NCGC00162274-02 BDBM60212 PTI-555 CAS-16590-41-3 UNII-5S6W795CQM EINECS 240-649-9 IBS therapy, Pain Therapeutics MorViva Naltrexone (low-dose), Pain Therapeutics (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride Naltrexone base anhydrous 5S6W795CQM Naltrexonum AB00174152_17 PDSP2_000847 BRD-K88172511-003-21-1 ReVia CHEBI:7465 cid_5485201 Vivitrol DQCKKXVULJGBQN-XFWGSAIBSA-N GTPL1639 MCULE-7032963403 Naltrel (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0;{1,13}.0;{5,17}.0;{7,18}]octadeca-7(18),8,10-trien-14-one naltrexone (ReVia) 17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxmorphinan-6-one, (5.alpha.)- Naltrexone depot (injectable suspension), elbion 88088-EP2275420A1 NCGC00024427-04 BCP07022 Prestwick2_000116 BSPBio_000132 SMP1_000206 Tox21_112007_1 D05113 XR-NTX DSSTox_RID_81532 HSDB 6750 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5alpha)- Naltrexona [INN-Spanish] (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;hydrochloride Naltrexone (transdermal, alcohol/opioid dependence), Syntropharma 3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one Naltrexone [USAN:BAN:INN] 88088-EP2305648A1 Nemexin BIDD:GT0405 PTI-901 CCRIS 3506 US9107954, naltrexone DB00704 EN-1639A [AS HYDROCHLORIDE] Irritable bowel syndrome therapy, Pain Therapeutics N-Cyclopropylmethyl-14-hydroxydihydromorphinone (-)-Naltrexone Naltrexone (once-monthly controlled-release, Medisorb), Alkermes Naltrexone Depot Naltrexonum [INN-Latin] AKOS015994596 Prestwick0_000116 BRD-K88172511-310-03-8 SC-94535 CS-0880 Vivitrol (TN) DSSTox_CID_26313 HMS2089O11 MolPort-004-920-221 Naltrexon (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one Naltrexone (sustained release), DAS 17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one Naltrexone hydrochloride 88088-EP2298761A1 NCGC00024427-05 BDBM50000787 Prestwick3_000116 C07253 SPBio_002071 UM-792 D0PG8O ZINC1773 DTXSID4046313 HY-76711 Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5a)- (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one Naltrexone (USAN/INN) Naltrexone [USAN:INN:BAN] AB00174152-14 Opioid antagonists (irritable bowel syndrome), Pain Therapeutics BPBio1_000146 PubChem24168 Celupan [ Show all ]
Inchi Key	DQCKKXVULJGBQN-XFWGSAIBSA-N
Inchi ID	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
PubChem CID	5360515
ChEMBL	CHEMBL19019
IUPHAR	1639
BindingDB	60212, 50000787
DrugBank	DB00704
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
EC50	0.81 nM	PMID24144240	ChEMBL
EC50	1.86 Ke nM-1	PMID12672258	ChEMBL
EC50	1.86 nM	PMID12825957	ChEMBL
EC50	1.9 nM	PMID12825957, PMID12672258	BindingDB
EC50	3.3 nM	PMID19282177	BindingDB,ChEMBL
Emax	10.0 %	PMID17407276	ChEMBL
Emax	20.8 %	PMID24144240	ChEMBL
Emax	39.0 %	PMID19282177	ChEMBL
IC50	1.86 nM	PMID17004724	ChEMBL
IC50	1.9 nM	PMID17004724	BindingDB
IC50	18.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	130.0 nM	PMID19282177	BindingDB,ChEMBL
IC50	174.0 nM	N/A	BindingDB
IC50	200.0 nM	PMID17407276	BindingDB,ChEMBL
IC50 ratio	19.3 -	PMID1851846	ChEMBL
Imax	54.0 %	PMID19282177	ChEMBL
Imax	67.0 %	PMID17407276	ChEMBL
Kb	2.99 nM	PMID17980586	ChEMBL
Ke	0.23 nM	PMID18298057	ChEMBL
Ke	1.86 nM	PMID24973818, PMID15456250	ChEMBL
Ke	1.9 nM	PMID16913723, PMID19253983, PMID17887741	ChEMBL
Ke	4.6 nM	PMID17685652, PMID21116435	ChEMBL
Ke	4.63 nM	PMID16366600	ChEMBL
Ke ratio	4.6 -	PMID8627605	ChEMBL
Ke ratio	31.0 -	PMID8627605	ChEMBL
Ki	0.042 nM	PMID19683449	ChEMBL
Ki	0.19 nM	PMID15808478, PMID19282177, PMID19027293	ChEMBL
Ki	0.19 nM	PMID15808478, PMID19282177, PMID19027293	BindingDB
Ki	0.25 nM	PMID17407276	ChEMBL
Ki	0.25 nM	PMID17407276	BindingDB
Ki	0.398108 - 3.98108 nM	PMID9686407, PMID7624359	IUPHAR
Ki	0.4 nM	PMID16913723, PMID19253983, PMID12672258, PMID12825957, PMID17887741, PMID9686407, PMID17004724, PMID24973818, PMID15456250	BindingDB,ChEMBL
Ki	0.4 nM	PMID16913723, PMID19253983, PMID12672258, PMID12825957, PMID17887741, PMID17004724, PMID24973818, PMID15456250	BindingDB
Ki	0.81 nM	PMID19683449	BindingDB
Ki	0.81 nM	PMID19683449, PMID18298057	ChEMBL
Ki	0.9 nM	PMID23721804, PMID24144240	ChEMBL
Ki	2.99 nM	PMID17720493	ChEMBL
Ki	3.0 nM	PMID17720493	BindingDB
Ki	3.9 nM	PMID8114680	BindingDB
Ki	4.4 nM	PMID17149859, PMID17149858	BindingDB,ChEMBL
Ki	5.15 nM	PMID19199782, PMID19217280	ChEMBL
Ki	5.2 nM	PMID19217280, PMID19199782	BindingDB
Ki	5.28 nM	PMID17980586, PMID17720493	ChEMBL
Ki	5.3 nM	PMID17980586, PMID17720493	BindingDB
Ki	7.175 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	10.0 nM	PMID21193310	BindingDB,ChEMBL
Ki	42.0 nM	PMID19683449	BindingDB
pA2	9.68 nM	PMID18298057	ChEMBL
Ratio	0.17 -	PMID1851846	ChEMBL

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