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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	CHEMBL2372400
Molecular formula	C27H36N4O7S
IUPAC name	methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]acetate
Molecular weight	560.666
Hydrogen bond acceptor	9
Hydrogen bond donor	4
XlogP	0.5
Synonyms	BDBM50019836 [(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-4-methanesulfinyl-butyrylamino}-3-phenyl-propionyl)-methyl-amino]-acetic acid methyl ester
Inchi Key	AKYCNGLBGGKTAX-JBIUMHCQSA-N
Inchi ID	InChI=1S/C27H36N4O7S/c1-31(17-24(33)38-2)27(36)23(16-18-7-5-4-6-8-18)30-26(35)22(13-14-39(3)37)29-25(34)21(28)15-19-9-11-20(32)12-10-19/h4-12,21-23,32H,13-17,28H2,1-3H3,(H,29,34)(H,30,35)/t21-,22-,23-,39?/m0/s1
PubChem CID	73354764
ChEMBL	CHEMBL2372400
IUPHAR	N/A
BindingDB	50019836
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	510.0 nM	PMID2887656	BindingDB,ChEMBL
Relative potency	0.36 -	PMID2887656	ChEMBL

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