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GPCR

Name	Nociceptin receptor
Species	Homo sapiens (Human)
Gene	OPRL1
Synonym	Orphanin FQ receptor OP4 NOPr NOP-r NOP receptor NOCIR nociceptin/orphanin FQ receptor Kappa-type 3 opioid receptor kappa3-related opioid receptor KOR-3 MOR-C N/OFQ receptor nociceptin receptor ORL1 XOR1 [ Show all ]
Disease	Inflammatory disease Major depressive disorder Central nervous system disease Heart failure Anxiety disorder Pain Pain; Stress Psychiatric disorder [ Show all ]
Length	370
Amino acid sequence	MEPLFPAPFWEVIYGSHLQGNLSLLSPNHSLLPPHLLLNASHGAFLPLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALADTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSVDRYVAICHPIRALDVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRFCTALGYVNSCLNPILYAFLDENFKACFRKFCCASALRRDVQVSDRVRSIAKDVALACKTSETVPRPA
UniProt	P41146
Protein Data Bank	5dhh, 5dhg, 4ea3
GPCR-HGmod model	P41146
3D structure model	This structure is from PDB ID 5dhh.
BioLiP	BL0328039,BL0328040, BL0328041,BL0328042, BL0227293,BL0227294
Therapeutic Target Database	T52921
ChEMBL	CHEMBL2014
IUPHAR	320
DrugBank	BE0002378

Ligand

Name	BDBM21842
Molecular formula	C79H129N27O22
IUPAC name	(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight	1809.07
Hydrogen bond acceptor	27
Hydrogen bond donor	28
XlogP	-11.0
Synonyms	OFQ 1-17
Inchi Key	PULGYDLMFSFVBL-SMFNREODSA-N
Inchi ID	InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
PubChem CID	44361543
ChEMBL	CHEMBL396460
IUPHAR	1681
BindingDB	21842, 50004178
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
Activity	10.0 %	PMID25284251	ChEMBL
Activity	38.0 %	PMID25284251	ChEMBL
Activity	62.0 %	PMID25284251	ChEMBL
Activity	100.0 %	PMID21866885	ChEMBL
Activity	733.0 %	PMID12431062	ChEMBL
Bmax	723.0 fmol/mg	PMID19879767	ChEMBL
Bmax	1712.0 fmol	PMID25284251	ChEMBL
EC50	0.08 nM	PMID12372523	ChEMBL
EC50	0.08 nM	PMID12372523	BindingDB
EC50	0.09 nM	PMID15380196	ChEMBL
EC50	0.09 nM	PMID15380196	BindingDB
EC50	0.1148 nM	PMID15743186	ChEMBL
EC50	0.158489 - 3.98108 nM	PMID9353393	IUPHAR
EC50	0.2089 nM	MedChemComm, (2014) 5:7:973	ChEMBL
EC50	0.23 nM	PMID27035422	BindingDB
EC50	0.23 nM	PMID27035422	ChEMBL
EC50	0.389 nM	PMID19473027	ChEMBL
EC50	0.389045 nM	PMID19473027	BindingDB
EC50	0.45 nM	PMID12431054	BindingDB,ChEMBL
EC50	0.912 nM	PMID17490886	ChEMBL
EC50	1.047 nM	PMID15743186	ChEMBL
EC50	1.1 nM	PMID19879767	ChEMBL
EC50	1.5 nM	PMID19125610, PMID20875743	BindingDB,ChEMBL
EC50	3.6 nM	PMID24657054	BindingDB,ChEMBL
EC50	3.91 nM	PMID18068993	ChEMBL
EC50	4.0 -	PMID14684324	ChEMBL
EC50	4.0 nM	PMID14684324	BindingDB
EC50	8.1 nM	PMID21866885	BindingDB,ChEMBL
EC50	13.0 nM	PMID19879767	ChEMBL
EC50	24.0 nM	PMID12431062	BindingDB,ChEMBL
EC50	63.0 nM	PMID10753470	BindingDB,ChEMBL
Efficacy	100.0 %	PMID24657054	ChEMBL
Emax	10.98 -	PMID15743186	ChEMBL
Emax	98.0 %	PMID15380196	ChEMBL
Emax	100.0 %	PMID19125610, PMID20875743, PMID18068993, PMID12431054, PMID17490886	ChEMBL
Emax	103.0 %	PMID15743186	ChEMBL
Emax	231.0 %	PMID19473027	ChEMBL
IC50	0.084 nM	PMID25284251	ChEMBL
IC50	0.084 nM	PMID25284251	BindingDB
IC50	0.21 nM	PMID19879767	ChEMBL
IC50	0.29 nM	PMID23582449	ChEMBL
IC50	0.6 nM	PMID18068993	ChEMBL
IC50	0.65 nM	PMID25284251	BindingDB
IC50	0.65 nM	PMID25284251	ChEMBL
IC50	0.72 nM	PMID19879767	ChEMBL
IC50	1.3 nM	PMID26988801	BindingDB,ChEMBL
IC50	1.5 nM	PMID23466604	ChEMBL
IC50	1.7 nM	PMID18983139	ChEMBL
IC50	1.8 nM	PMID25284251	BindingDB
IC50	1.83 nM	PMID25284251	ChEMBL
IC50	2.1 nM	PMID18588282	ChEMBL
Intrinsic activity	1.0 -	MedChemComm, (2014) 5:7:973	ChEMBL
Kb	2.59 nM	PMID24678969	ChEMBL
Kd	0.092 nM	PMID19879767	ChEMBL
Kd	0.19 nM	PMID25284251	ChEMBL
Kd	0.19 nM	PMID25284251	BindingDB
Ki	0.0398108 - 0.199526 nM	PMID10369464, PMID12070757, PMID9413015	IUPHAR
Ki	0.04898 nM	PMID15743186	ChEMBL
Ki	0.06 nM	PMID14684324	BindingDB
Ki	0.06 nM	PMID14684324	ChEMBL
Ki	0.08 nM	PMID21866885	BindingDB
Ki	0.08 nM	PMID21866885	ChEMBL
Ki	0.1 nM	PMID12431062	BindingDB
Ki	0.1 nM	PMID12431062	ChEMBL
Ki	0.12 nM	PMID24657054	ChEMBL
Ki	0.12 nM	PMID24657054	BindingDB
Ki	0.13 nM	PMID18232652	BindingDB,ChEMBL
Ki	0.18 nM	PMID15380196	ChEMBL
Ki	0.18 nM	PMID15380196	BindingDB
Ki	0.214 nM	PMID24678969	BindingDB
Ki	0.214 nM	PMID24678969	ChEMBL
Ki	0.3 nM	PMID12431054	BindingDB
Ki	0.3 nM	PMID12431054	ChEMBL
Ki	0.3162 nM	PMID17490886	ChEMBL
Ki	0.39 nM	PMID19125610, PMID20875743	BindingDB
Ki	0.39 nM	PMID19125610, PMID20875743	ChEMBL
Ki	0.48 nM	PMID23466604	ChEMBL
Ki	0.55 nM	PMID18983139	ChEMBL
Ratio IC50	20.0 -	PMID25284251	ChEMBL
Stimulation	100.0 %	PMID14684324	ChEMBL

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