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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	CHEMBL3616879
Molecular formula	C85H121N23O18S2
IUPAC name	(2S)-2-[[1-[(3R)-2-[(2S)-2-[[2-[[2-[[1-[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
Molecular weight	1817.17
Hydrogen bond acceptor	24
Hydrogen bond donor	23
XlogP	-2.8
Synonyms	BDBM50121678
Inchi Key	OMESVDBNRCNVHD-SWDQWLEJSA-N
Inchi ID	InChI=1S/C85H121N23O18S2/c1-47(97-71(114)56(86)37-49-26-28-53(110)29-27-49)70(113)103-61(38-48-15-4-3-5-16-48)74(117)100-58(30-36-127-2)73(116)99-57(21-10-31-93-83(87)88)72(115)101-59(22-11-32-94-84(89)90)78(121)105-34-13-25-65(105)80(123)107-45-54(111)41-66(107)76(119)96-43-69(112)98-62(42-55-20-14-35-128-55)75(118)104-63(46-109)79(122)106-44-52-19-7-6-17-50(52)39-68(106)81(124)108-64-24-9-8-18-51(64)40-67(108)77(120)102-60(82(125)126)23-12-33-95-85(91)92/h3-7,14-17,19-20,26-29,35,47,51,54,56-68,109-111H,8-13,18,21-25,30-34,36-46,86H2,1-2H3,(H,96,119)(H,97,114)(H,98,112)(H,99,116)(H,100,117)(H,101,115)(H,102,120)(H,103,113)(H,104,118)(H,125,126)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t47-,51?,54?,56-,57+,58-,59-,60-,61-,62?,63-,64?,65-,66?,67?,68+/m0/s1
PubChem CID	122189855
ChEMBL	CHEMBL3616879
IUPHAR	N/A
BindingDB	50121678
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	16982.0 nM	PMID26316468	BindingDB
IC50	16982.4 nM	PMID26316468	ChEMBL
Ki	6900.0 nM	PMID26316468	BindingDB,ChEMBL

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