Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Kappa-type opioid receptor
Species	Mus musculus (Mouse)
Gene	Oprk1
Synonym	MSL-1 KOR-1 KOPr KOP Kappa receptor K-OR-1 OP2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	380
Amino acid sequence	MESPIQIFRGDPGPTCSPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLESAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProt	P33534
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	CHEMBL4329
IUPHAR	318
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	BCP07022 Prestwick2_000116 BSPBio_000132 SMP1_000206 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 Nemexin BIDD:GT0405 PTI-901 CCRIS 3506 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 Prestwick0_000116 BRD-K88172511-310-03-8 SC-94535 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 BDBM50000787 Prestwick3_000116 C07253 SPBio_002071 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 Opioid antagonists (irritable bowel syndrome), Pain Therapeutics BPBio1_000146 PubChem24168 Celupan 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 Prestwick1_000116 BRN 3596648 SCHEMBL34681 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 BDBM60212 PTI-555 CAS-16590-41-3 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 PDSP2_000847 BRD-K88172511-003-21-1 ReVia CHEBI:7465 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 [ 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
AD50	0.06 mg kg-1	PMID8410998, PMID8410999	ChEMBL
Dose ratio	15.5 -	PMID2409281	ChEMBL
EC50	0.81 nM	PMID25783191	BindingDB
EC50	0.81 nM	PMID25783191	ChEMBL
Emax	20.8 %	PMID25783191	ChEMBL
IC50	0.630957 nM	PMID8393575	IUPHAR
Kd	18.2 nM	PMID17962026	ChEMBL
Ke	8.0 nM	PMID19253983	ChEMBL
Ki	1.4 nM	PMID25783191	BindingDB
Ki	1.44 nM	PMID25783191, PMID23948248	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417