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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	CHEMBL294616
Molecular formula	C30H39N5O7S2
IUPAC name	(4S,7R,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Molecular weight	645.79
Hydrogen bond acceptor	10
Hydrogen bond donor	7
XlogP	-0.6
Synonyms	BDBM50001683 MCMMCRYPQBNCPH-DVKRWUGUSA-N 13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
Inchi Key	MCMMCRYPQBNCPH-DVKRWUGUSA-N
Inchi ID	InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
PubChem CID	44299404
ChEMBL	CHEMBL294616
IUPHAR	N/A
BindingDB	50001683
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.14 nM	PMID21978284	ChEMBL
EC50	0.14 nM	PMID21978284	BindingDB
EC50	0.557 nM	PMID23477419	BindingDB
EC50	0.557 nM	PMID23477419	ChEMBL
EC50	0.8 nM	PMID25559207	BindingDB
EC50	0.8 nM	PMID25559207	ChEMBL
EC50	1.3 nM	PMID12672258	BindingDB,ChEMBL
EC50	1.585 nM	PMID18821747, PMID16686530, PMID17516639, PMID20560643, PMID21128594, PMID16509592	ChEMBL
EC50	1.6 nM	PMID18821747, PMID16686530, PMID17516639, PMID20560643, PMID21128594, PMID16509592, PMID18266313	BindingDB,ChEMBL
EC50	2.951 nM	PMID19473027	ChEMBL
EC50	3.0 nM	PMID19473027	BindingDB
EC50	6.34 nM	PMID23659286	ChEMBL
EC50	9.29 nM	PMID25248680	ChEMBL
EC50	9.3 nM	PMID25248680	BindingDB
EC50	15.0 nM	PMID19683449	BindingDB,ChEMBL
EC50	15.85 nM	PMID26005537	ChEMBL
EC50	16.0 nM	PMID26005537, PMID18637671	BindingDB,ChEMBL
ED50	6.81 nM	PMID22325949	ChEMBL
Emax	69.0 %	PMID18821747, PMID16686530, PMID17516639, PMID21978284, PMID20560643, PMID21128594, PMID16509592, PMID18266313	ChEMBL
Emax	76.0 %	PMID19683449	ChEMBL
Emax	87.4 %	PMID23477419	ChEMBL
Emax	90.0 %	PMID1320122	ChEMBL
Emax	169.0 %	PMID19473027	ChEMBL
Emax	2200.0 %	PMID23659286	ChEMBL
IC50	0.14 nM	PMID20599386	BindingDB
IC50	0.14 nM	PMID20599386	ChEMBL
IC50	0.9 nM	PMID25087049	ChEMBL
IC50	0.9 nM	PMID25087049	BindingDB
IC50	1.1 nM	PMID16989522, PMID17451272	BindingDB
IC50	1.12 nM	PMID16989522, PMID17451272	ChEMBL
IC50	1.2 nM	PMID18039010, PMID20426456, PMID17388627	BindingDB,ChEMBL
IC50	1.8 nM	PMID7853350, PMID8071934	BindingDB,ChEMBL
IC50	3.5 nM	PMID11906279	ChEMBL
IC50	4.1 nM	PMID8831778	BindingDB,ChEMBL
IC50	10.0 nM	PMID18588282	ChEMBL
IC50	5000.0 nM	PMID7996538	BindingDB,ChEMBL
IC50	7300.0 nM	PMID1320122	BindingDB,ChEMBL
Imax	69.0 %	PMID20599386	ChEMBL
Ki	0.5 nM	PMID20617791	ChEMBL
Ki	0.5 nM	PMID20617791	BindingDB
Ki	1.2 nM	PMID21866885	BindingDB
Ki	1.24 nM	PMID21866885	ChEMBL
Ki	1.39 nM	PMID21621410	ChEMBL
Ki	1.4 nM	PMID25513968, PMID21621410	BindingDB
Ki	1.41 nM	PMID25513968	ChEMBL
Ki	1.6 nM	PMID20560643	BindingDB,ChEMBL
Ki	1.7 nM	PMID12672258	BindingDB,ChEMBL
Ki	1.77 nM	PMID21621410	ChEMBL
Ki	1.8 nM	PMID21621410	BindingDB
Ki	2.2 nM	PMID12166947, PMID9651168	BindingDB,ChEMBL
Ki	2.9 nM	PMID1315868	BindingDB,ChEMBL
Ki	3.3 nM	PMID22995061, PMID25051243	BindingDB,ChEMBL
Ki	3.98 nM	PMID1333014, PMID1315870	ChEMBL
Ki	4.0 nM	PMID1333014, PMID1315870	BindingDB
logEC50	-8.8 -	PMID18266313	ChEMBL
Selectivity ratio	3270.0 -	PMID1320122	ChEMBL
Stimulation	100.0 %	PMID12672258	ChEMBL

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