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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	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	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 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 [ 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	3829, 1641
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	-3.0 %	PMID18637671	ChEMBL
Activity	27.0 -	PMID7515442	ChEMBL
Activity	100.0 %	PMID21115248	ChEMBL
EC50	0.11 Ke nM-1	PMID12672258	ChEMBL
EC50	0.11 nM	PMID12825957	ChEMBL
ED50 ratio	6.7 -	PMID7853332	ChEMBL
Emax	-0.47 %	PMID19282177	ChEMBL
IC50	0.32 nM	PMID1335078	ChEMBL
IC50	0.39 nM	PMID19282177	ChEMBL
IC50	0.91 nM	PMID23403082	ChEMBL
IC50 ratio	7.8 -	PMID9651172	ChEMBL
IC50 ratio	152.0 -	PMID1851846	ChEMBL
Imax	84.0 %	PMID19282177	ChEMBL
Inhibition	18.0 %	PMID23403082	ChEMBL
Kd	11.22 nM	PMID17266203	ChEMBL
Ke	0.11 nM	PMID24973818, PMID15588100, PMID15456250, PMID11784158	ChEMBL
Ke	0.18 nM	PMID17625813	ChEMBL
Ke	0.18 uM	PMID19053757	ChEMBL
Ke	0.21 nM	PMID14711299, PMID16942033	ChEMBL
Ki	0.03 nM	PMID7853332, PMID2160538, PMID1333013	ChEMBL
Ki	0.031 nM	PMID1648136	ChEMBL
Ki	0.04 nM	PMID12565965	ChEMBL
Ki	0.062 nM	PMID14998329, PMID12431065, PMID10229636	ChEMBL
Ki	0.07 nM	PMID14711299	ChEMBL
Ki	0.1072 nM	PMID17490886	ChEMBL
Ki	0.14 nM	PMID19282177	ChEMBL
Ki	0.15 nM	PMID11294396	ChEMBL
Ki	0.16 nM	PMID23403082, PMID12930147	ChEMBL
Ki	0.199526 nM	PMID9686407, PMID2832195	IUPHAR
Ki	0.2 nM	PMID12672258, PMID15588100, PMID12825957, PMID11784158, PMID15456250, PMID24973818	ChEMBL
Ki	0.2 nM	PMID24973818	BindingDB
Ki	0.22 nM	PMID11597422	ChEMBL
Ki	0.24 nM	PMID12930147	ChEMBL
Ki	0.31 -	PMID1851846	ChEMBL
Ki	0.457 nM	PMID26048798	ChEMBL
Ki	0.457 nM	PMID26048798	BindingDB
Ki	0.46 nM	PMID21621410	ChEMBL
Ki	0.5 nM	PMID21621410	ChEMBL
Ki	0.9 nM	PMID25193297	BindingDB
Ki	0.9 nM	PMID25193297, PMID23587424	ChEMBL
Ki	1.97 nM	PMID19595591	ChEMBL
Ratio	2.6 -	PMID7853332	ChEMBL
Ratio	76.0 -	PMID9301674	ChEMBL
Ratio	152.0 -	PMID8126697	ChEMBL
Ratio	11066.0 -	PMID1333013	ChEMBL
Selectivity ratio	88.0 -	PMID9667975	ChEMBL
Selectivity ratio	153.0 -	PMID9207938	ChEMBL
Selectivity ratio	8375.0 -	PMID9207938	ChEMBL

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