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GLASS

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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	DQCKKXVULJGBQN-UHFFFAOYSA-N
Molecular formula	C20H23NO4
IUPAC name	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	17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one CHEMBL36504 Naltrexone base anhydrous AC1L1I5A EN 1939 NSC_27943 CAS_27943 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-.alpha.-epoxy-3,14-dihydroxy- Trexan (Salt/Mix) 17-(Cyclopropylmethyl)-4,5.alpha.-epoxy-3,14-dihydroxymorphinan-6-one Naltrexone hydrochloride (Salt/Mix) BDBM86493 L000663 SCHEMBL10031254 CHEBI:91912 Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5.alpha.)- VA11979 EN 1639 NALTREXONE-HCl BRD-A83855350-003-01-4 MCULE-4222870229 STL452820 [ Show all ]
Inchi Key	DQCKKXVULJGBQN-UHFFFAOYSA-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
PubChem CID	4428
ChEMBL	N/A
IUPHAR	N/A
BindingDB	86493
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	10.8 nM	PMID17887741	PDSP
Ki	11.0 nM	PMID19253983	PDSP
Ki	11.06 nM	PMID17720493	PDSP
Ki	16.31 nM	PMID18298057	BindingDB
Ki	16.31 nM	PMID18298057, PMID17980586, PMID17720493	PDSP
Ki	38.0 nM	PMID17407276	PDSP
Ki	60.0 nM	PMID19282177, PMID19027293	PDSP

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