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GPCR

Name	Delta-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRD1
Synonym	D-OR-1 DOR opioid receptor OP1 DOP DOPr DOR-1 Delta receptor [ Show all ]
Disease	Cough Overactive bladder disorder Bladder disease Moderate-to-severe pain Diarrhea-predominant IBS Major depressive disorder Urinary incontinence Rheumatoid arthritis Premature ejaculation Pain Acute migraine Ischemic heart diseases Acute nonspecific diarrhea; Chronic diarrhea associated with inflammatory bowel disease Alcohol use disorders Anxiety disorder [ Show all ]
Length	372
Amino acid sequence	MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGRPDPSSFSRAREATARERVTACTPSDGPGGGAAA
UniProt	P41143
Protein Data Bank	4rwd, 4rwa, 4n6h
GPCR-HGmod model	P41143
3D structure model	This structure is from PDB ID 4rwd.
BioLiP	BL0303696,BL0303697, BL0265712, BL0265705,BL0265706,BL0265707,, BL0303699,BL0303701, BL0303698,BL0303700
Therapeutic Target Database	T58992
ChEMBL	CHEMBL236
IUPHAR	317
DrugBank	BE0000420

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	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 Tox21_112007 cyclopropylmethyl(dihydroxy)[?]one W-5099 DSSTox_GSID_46313 HS-0002 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 UNII-5S6W795CQM EINECS 240-649-9 IBS therapy, Pain Therapeutics 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 cid_5485201 Vivitrol DQCKKXVULJGBQN-XFWGSAIBSA-N GTPL1639 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 Tox21_112007_1 D05113 XR-NTX DSSTox_RID_81532 HSDB 6750 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 US9107954, naltrexone DB00704 EN-1639A [AS HYDROCHLORIDE] 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 CS-0880 Vivitrol (TN) DSSTox_CID_26313 HMS2089O11 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 UM-792 D0PG8O ZINC1773 DTXSID4046313 HY-76711 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 CHEMBL19019 Vivitrex Depotrex FT-0696752 [ 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
Affinity	6.0 -	PMID8410999	ChEMBL
EC50	4.4 nM	PMID24144240	ChEMBL
EC50	5.4 nM	PMID12825957, PMID12672258, PMID24973818	BindingDB
EC50	5.44 Ke nM-1	PMID12672258	ChEMBL
EC50	5.44 nM	PMID12825957, PMID24973818	ChEMBL
EC50	21.0 nM	PMID19282177	BindingDB,ChEMBL
Emax	5.6 %	PMID24144240	ChEMBL
Emax	14.0 %	PMID19282177	ChEMBL
IC50	5.4 nM	PMID17004724	BindingDB
IC50	5.44 nM	PMID17004724	ChEMBL
IC50	10.0 nM	PMID7996538, PMID7853350	BindingDB,ChEMBL
IC50	15.0 nM	PMID1335078, PMID1320121	BindingDB,ChEMBL
IC50	130.0 nM	PMID19282177	BindingDB,ChEMBL
IC50	251.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50 ratio	10.5 -	PMID8627605, PMID1851846	ChEMBL
Imax	88.0 %	PMID19282177	ChEMBL
Kb	11.06 nM	PMID17980586	ChEMBL
Kd	1.585 nM	PMID18298057	ChEMBL
Ke	2.1 nM	PMID18298057	ChEMBL
Ke	5.4 nM	PMID16913723, PMID19253983	ChEMBL
Ke	5.44 nM	PMID15456250	ChEMBL
Ke	19.3 nM	PMID12723940	ChEMBL
Ke	24.0 nM	PMID2838632	ChEMBL
Ke	60.7 nM	PMID16366600, PMID17685652	ChEMBL
Ke	61.0 nM	PMID21116435	ChEMBL
Ke ratio	36.0 -	PMID8627605	ChEMBL
Ke ratio	58.0 -	PMID8627605	ChEMBL
Ki	6.5 nM	PMID17004724	BindingDB,ChEMBL
Ki	6.6 nM	PMID2409281	BindingDB,ChEMBL
Ki	9.4 nM	PMID2879914	BindingDB,ChEMBL
Ki	10.0 nM	PMID9686407	IUPHAR
Ki	10.8 nM	PMID16913723, PMID12672258, PMID12825957, PMID17887741, PMID9686407, PMID17004724, PMID15456250, PMID24973818	BindingDB,ChEMBL
Ki	11.0 nM	PMID16913723, PMID11425545, PMID19253983, PMID12672258, PMID12749896, PMID9057861, PMID12825957, PMID17887741, PMID17004724, PMID24973818, PMID17720493, PMID15456250	BindingDB,ChEMBL
Ki	11.06 nM	PMID17720493	ChEMBL
Ki	14.0 nM	PMID17149859, PMID17149858	BindingDB,ChEMBL
Ki	16.0 nM	PMID19683449, PMID17980586, PMID17720493	BindingDB
Ki	16.31 nM	PMID19683449, PMID18298057, PMID17980586, PMID17720493	ChEMBL
Ki	19.0 nM	PMID9857089, PMID9873693, PMID9599247, PMID9767649	BindingDB
Ki	19.3 nM	PMID9767649, PMID9873693, PMID9599247, PMID9857089	ChEMBL
Ki	20.0 nM	PMID8627605	BindingDB,ChEMBL
Ki	25.0 nM	PMID21193310	BindingDB
Ki	25.12 nM	PMID21193310	ChEMBL
Ki	36.0 nM	PMID2160538, PMID1648136	BindingDB,ChEMBL
Ki	38.0 nM	PMID17407276	BindingDB,ChEMBL
Ki	60.0 nM	PMID15808478, PMID19282177, PMID19027293	BindingDB,ChEMBL
Ki	66.8 nM	PMID19683449	ChEMBL
Ki	67.0 nM	PMID19683449	BindingDB
Ki	88.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	94.9 nM	PMID12723940, PMID9857089	ChEMBL
Ki	95.0 nM	PMID12723940, PMID9857089	BindingDB
Ki	95.46 nM	PMID23721804	ChEMBL
Ki	95.5 nM	PMID24144240	ChEMBL
Ki	117.0 nM	PMID19199782, PMID19217280	BindingDB,ChEMBL
Ki	117.06 nM	PMID19199782	ChEMBL
Ki	149.0 nM	PMID8114680	BindingDB
Ki	364.0 -	PMID1851846	ChEMBL

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