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GLASS

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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	Dynorphin A (1-13)
Molecular formula	C75H126N24O15
IUPAC name	(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Molecular weight	1603.99
Hydrogen bond acceptor	21
Hydrogen bond donor	22
XlogP	-4.2
Synonyms	dynorphin A(1-13) Porcine dynorphin A(1-13) Dynorphin-(1-13) VFC23V742Z 957H381 Dinorphin A (1-13) NCGC00163681-01 1-(9H-Carbozol-4-yloxy)-3-[[2-(2-methoxy phenoxy)ethyl] amino]-2-propanol BDBM224024 Dynorphin A1-13 Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys(Dynorphin A(1-13)amide) CHEMBL405618 H-TYR-GLY-GLY-PHE-LEU-ARG-ARG-ILE-ARG-PRO-LYS-LEU-LYS-OH YGGFLRRIRPKLK Analog of Dynorphin A dynorphin (1-13) NCGC00163681-02 1-13-Dynorphin A (swine) BDBM50241435 dynorphin A 1-13 DYNORPHIN(1-13)-OH UNII-VFC23V742Z 72957-38-1 D0U7PT L-Lysine, L-tyrosylglycylglycyl-L-phenylalanyl-L-leucyl-L-arginyl-L-arginyl-L-isoleucyl-L-arginyl-L-prolyl-L-lysyl-L-leucyl- YGGFLRRXRPKLK BDBM214798 Dynorphin 1-13 [ Show all ]
Inchi Key	OVVIBUHLQIYUEU-IWIISZHXSA-N
Inchi ID	InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
PubChem CID	25075996
ChEMBL	CHEMBL405618
IUPHAR	N/A
BindingDB	214798, 224024
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
EC50	1.5 nM	PMID26944625	BindingDB
EC50	1.514 nM	PMID26944625	ChEMBL
EC50	4.467 nM	PMID26785295	ChEMBL
EC50	4.5 nM	PMID26785295	BindingDB
EC50	4.8 nM	PMID24121503	BindingDB
EC50	39.5 nM	PMID26491810	ChEMBL
EC50	40.0 nM	PMID26491810	BindingDB
Ki	0.0008 nM	PMID10753461	BindingDB,ChEMBL
Ki	0.5 nM	PMID9686407	BindingDB
Ki	8.0 nM	PMID24121503	BindingDB
Ki	343.0 nM	PMID15952771	BindingDB

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