Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	U-69593
Molecular formula	C22H32N2O2
IUPAC name	N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
Molecular weight	356.51
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.0
Synonyms	AC1Q5HUW Benzeneacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, (5alpha,7alpha,8beta)-(-)- D01FSE J5S4K6TKTG N-methyl-2-phenyl-N-[(5R,8S,9S)-9-pyrrolidin-1-yl-4-oxaspiro[4.5]decan-8-yl]acetamide PGZRDDYTKFZSFR-ONTIZHBOSA-N U-69593, solid (+)-(5\|A,7\|A,8\|A)-N-Methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-benzeneacetamide AS-16910 Benzeneacetamide, N-methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-, [5R-(5alpha,7alpha,8beta)]- DSSTox_GSID_46326 MFCD05664586 N-Methyl-N-[(5R)-7alpha-(1-pyrrolidinyl)-1-oxaspiro[4.5]decan-8beta-yl]benzeneacetamide Tox21_112026_1 UNII-J5S4K6TKTG 96744-75-1 BDBM21130 GTPL1655 N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide NCGC00163179-03 U-69,593 [3H]U69593 AOB5676 benzeneacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]- D0V3OY KB-62197 N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide SCHEMBL726034 U69,593 (5alpha,7alpha,8beta)-(-)-N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide BCP0726000202 CAS-96744-75-1 DSSTox_RID_81542 N-methyl-2-phenyl-N-((5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl)acetamide NCGC00163179-01 U 69,593 ZINC2517042 AC1L2Y1T Benzeneacetamide, N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)- CHEMBL440765 GTPL1656 N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide PDSP2_001518 (+)-(5alpha,7alpha,8beta)-N-Methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-benzeneacetamide 1-Oxaspiro[4.5]decane, benzeneacetamide deriv. API0007632 Benzeneacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]- (9CI) DSSTox_CID_26326 LS-182245 N-Methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4,5)dec-8-yl)benzeneacetamide Tox21_112026 U69593 BCP23063 CHEBI:73357 DTXSID3046326 n-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide NCGC00163179-02 U 69593 [3H]-U69593 [ Show all ]
Inchi Key	PGZRDDYTKFZSFR-ONTIZHBOSA-N
Inchi ID	InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
PubChem CID	105104
ChEMBL	CHEMBL440765
IUPHAR	1655, 1656
BindingDB	21130
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.8 nM	PMID25426797	BindingDB
EC50	0.8 nM	PMID25426797	ChEMBL
EC50	2.25 nM	PMID17904842	ChEMBL
EC50	3.2 nM	PMID24121503	BindingDB
EC50	6.6 nM	PMID16441078	ChEMBL
EC50	8.03 nM	PMID25248680	ChEMBL
EC50	11.0 nM	PMID18637671	ChEMBL
EC50	12.0 nM	PMID25062506, PMID25147605, MedChemComm, (2016) 7:2:317	BindingDB,ChEMBL
EC50	12.5 nM	PMID22464684	ChEMBL
EC50	26.1 nM	PMID23134120, PMID12672258	ChEMBL
EC50	28.0 nM	PMID25283554, PMID26346669	BindingDB
EC50	28.1 nM	PMID25283554, PMID26346669, PMID23200250	ChEMBL
EC50	60.14 nM	PMID24657054	ChEMBL
EC50	64.3 nM	PMID16650985	ChEMBL
EC50	80.0 nM	PMID24856182, PMID20441176	ChEMBL
EC50	207.0 nM	PMID17580847, PMID16441078	ChEMBL
EC50	330.0 nM	PMID17904842	ChEMBL
EC50	534.0 nM	PMID24613457	ChEMBL
ED50	24.0 nM	PMID12643930	ChEMBL
Emax	100.0 %	PMID17580847, PMID23134120, PMID16441078, PMID25426797, PMID25147605, PMID17904842, PMID23200250	ChEMBL
IC50	2.0 nM	PMID12643930, PMID11755353	BindingDB,ChEMBL
IC50	8.0 nM	PMID20426456	ChEMBL
Kd	1.6 - 2.0 nM	PMID7624359, PMID2986999	IUPHAR
Ki	0.3 nM	PMID23134120, PMID12672258, PMID9686407	BindingDB,ChEMBL
Ki	0.316228 nM	PMID9686407, PMID2986999	IUPHAR
Ki	0.475 nM	PMID20478711	ChEMBL
Ki	0.59 nM	PMID8114680	BindingDB
Ki	1.05 nM	PMID24657054	ChEMBL
Ki	1.11 nM	PMID12930147	ChEMBL
Ki	1.4 nM	PMID10753461	ChEMBL
Ki	1.6 nM	PMID21866885	ChEMBL
Ki	3.5 nM	PMID25599950, PMID23618710, PMID22341895, PMID23880358	ChEMBL
Ki	3.69 nM	PMID15054115	BindingDB
Ki	11.7 nM	PMID15952771	BindingDB
Ki	22.0 nM	PMID24121503	BindingDB
Ki	23.6 nM	PMID15952771	BindingDB
Ratio	15.9 -	PMID16650985	ChEMBL
Stimulation	100.0 %	PMID12672258	ChEMBL