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GPCR

Name	Kappa-type opioid receptor
Species	Cavia porcellus (Guinea pig)
Gene	OPRK1
Synonym	K-OR-1 KOR-1
Disease	N/A for non-human GPCRs
Length	380
Amino acid sequence	MGRRRQGPAQPASELPARNACLLPNGSAWLPGWAEPDGNGSAGPQDEQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIILGGTKVREDVDIIECSLQFPDDDYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPIKMRMERQSTSRVRNTVQDPAYMRNVDGVNKPV
UniProt	P41144
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3952
IUPHAR	N/A
DrugBank	N/A

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
Dose ratio	23.9 -	PMID2409281	ChEMBL
IC50	0.5 nM	PMID7853350	BindingDB
IC50	0.5 nM	PMID7853350	ChEMBL
IC50	0.53 nM	PMID7996538	BindingDB
IC50	0.53 nM	PMID7996538	ChEMBL
IC50	5.97 nM	PMID1322988	ChEMBL
IC50	6.0 nM	PMID1322988	BindingDB
IC50	9.5 nM	PMID1652019, PMID1335078, PMID1320121	BindingDB,ChEMBL
IC50	47.0 nM	PMID1322988	BindingDB
IC50	47.2 nM	PMID1322988	ChEMBL
IC50 ratio	19.3 -	PMID2160538	ChEMBL
Ke	2.06 nM	PMID12723940	ChEMBL
Ke	5.5 -	PMID1851846	ChEMBL
Ke	5.5 nM	PMID8627605, PMID2160538, PMID1648136, PMID2832604, PMID2838632	ChEMBL
Ke	37.0 nM	PMID8627605	ChEMBL
Ki	0.31 nM	PMID12749896, PMID11425545	ChEMBL
Ki	0.31 nM	PMID12749896, PMID11425545	BindingDB
Ki	0.373 nM	PMID20483601, PMID19349178, PMID21641219, PMID18755589, PMID19962305	ChEMBL
Ki	0.6 nM	PMID17004724, PMID19253983	BindingDB
Ki	0.6 nM	PMID17004724, PMID19253983, PMID9686407	BindingDB,ChEMBL
Ki	0.702 nM	PMID21889335	ChEMBL
Ki	1.1 nM	PMID9057861	BindingDB,ChEMBL
Ki	2.05 nM	PMID9767649, PMID9873693, PMID9857089	ChEMBL
Ki	2.06 nM	PMID9599247	ChEMBL
Ki	2.1 nM	PMID9767649, PMID9599247, PMID9873693, PMID9857089	BindingDB
Ki	2.2 nM	PMID14998329	BindingDB,ChEMBL
Ki	2.8 nM	PMID1322988	BindingDB
Ki	2.81 nM	PMID1322988	ChEMBL
Ki	3.9 nM	PMID8410998, PMID9873693, PMID9767649	BindingDB,ChEMBL
Ki	4.7 nM	PMID12723940, PMID9857089, PMID9599247, PMID9873693, PMID9767649	BindingDB
Ki	4.71 nM	PMID9599247, PMID9857089, PMID9873693, PMID12723940, PMID9767649	ChEMBL
Ki	4.8 nM	PMID2879914	BindingDB,ChEMBL
Ki	6.0 nM	PMID8057274, PMID8410999	BindingDB,ChEMBL
Ki	7.0 nM	PMID10479286	BindingDB,ChEMBL
Ki	8.5 nM	PMID2409281	BindingDB,ChEMBL
Ki	8.7 nM	PMID2167979	BindingDB,ChEMBL
Ki	16.8 nM	PMID1322988	ChEMBL
Ki	17.0 nM	PMID1322988	BindingDB
Ki	20.0 nM	PMID2160538, PMID1648136	BindingDB,ChEMBL
Ki	36.0 nM	PMID8627605	BindingDB,ChEMBL
Ki	44.2 nM	PMID20056539	ChEMBL
Ki	198.0 -	PMID1851846	ChEMBL
Ratio	0.54 -	PMID1851846	ChEMBL

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