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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	Deltorphin II
Molecular formula	C38H54N8O10
IUPAC name	(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight	782.896
Hydrogen bond acceptor	11
Hydrogen bond donor	10
XlogP	-1.3
Synonyms	4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-4-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid FT-0771833 Tyr-D-Ala-Phe-Glu-Val-Val-GlyNH2 AKOS024456444 Deltorphin 2 MFCD00080072 [D-Ala2]-Deltorphin II, >97%, powder (S)-5-((S)-1-((S)-1-(2-amino-2-oxoethylamino)-3-methyl-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-4-((S)-2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)propanamido)-3-phenylpropanamido)-5-oxopentanoic acid C18095 Deltorphin-II Tyr-D-Ala-Phe-Glu-Val-Val-Gly amide 4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-4-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid (deltorphin B) CHEMBL20226 H2N-Tyr-D-Ala-Phe-Glu-Val-Val-Gly-NH2 ZINC95628075 BDBM50000507 Deltorphin B MolPort-003-959-650 [D-Ala2]-Deltorphin II, >=97% (HPLC) 122752-16-3 CHEBI:81498 DELTORPHINII Tyr-D-Ala-Phe-Glu-Val-Val-Gly-NH2 CS-7608 HY-P1013 [D-Ala2]-Deltorphin II (S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-4-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid C-54172 NCGC00167311-01 [ Show all ]
Inchi Key	NUNBRHVOPFWRRG-RCEFDBTISA-N
Inchi ID	InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
PubChem CID	10033203
ChEMBL	CHEMBL20226
IUPHAR	N/A
BindingDB	50000507
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
Ki	<10000.0 nM	PMID9686407	BindingDB
Ki	1000.0 nM	PMID7932177, PMID8114680	BindingDB

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