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PubChem AID 2133

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54773
PNG
(2-[5-[(3-chlorobenzyl)thio]-4-(2-furfuryl)-1,2,4-t...)
Show SMILES Clc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
Show InChI InChI=1S/C19H15ClN4OS/c20-15-6-3-5-14(11-15)13-26-19-23-22-18(17-8-1-2-9-21-17)24(19)12-16-7-4-10-25-16/h1-11H,12-13H2
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n/an/an/an/a 5.60E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54789
PNG
(2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triaz...)
Show SMILES CC(Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C23H26FN5OS/c1-17(22(30)25-20-11-9-19(24)10-12-20)31-23-27-26-21(16-28-13-5-6-14-28)29(23)15-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,25,30)
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n/an/an/an/a 3.82E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM42425
PNG
(MLS000519757 | N-[1-(cyclohexylcarbamoyl)cyclohexy...)
Show SMILES O=C(NC1CCCCC1)C1(CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1
Show InChI InChI=1S/C23H30N4O3/c28-21(20-16-24-13-14-25-20)27(17-19-10-7-15-30-19)23(11-5-2-6-12-23)22(29)26-18-8-3-1-4-9-18/h7,10,13-16,18H,1-6,8-9,11-12,17H2,(H,26,29)
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n/an/an/an/a 1.32E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54785
PNG
(MLS000729763 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1cccs1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
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n/an/an/an/a 1.86E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54786
PNG
((4-benzyl-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]...)
Show SMILES Cc1cccc(c1)-n1ccnc1CN1CCC(CO)(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H29N3O/c1-20-6-5-9-22(16-20)27-15-12-25-23(27)18-26-13-10-24(19-28,11-14-26)17-21-7-3-2-4-8-21/h2-9,12,15-16,28H,10-11,13-14,17-19H2,1H3
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n/an/an/an/a 4.15E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54776
PNG
(MLS000095001 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1ccco1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O3/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
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n/an/an/an/a 9.05E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54777
PNG
(MLS000095008 | N-[1-(cyclohexylamino)-2-methyl-1-o...)
Show SMILES CCC(C)(N(Cc1ccco1)C(=O)c1cnccn1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C21H28N4O3/c1-3-21(2,20(27)24-16-8-5-4-6-9-16)25(15-17-10-7-13-28-17)19(26)18-14-22-11-12-23-18/h7,10-14,16H,3-6,8-9,15H2,1-2H3,(H,24,27)
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n/an/an/an/a 1.75E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54781
PNG
(2-(3-keto-1,4-benzoxazin-4-yl)-N-(tetrahydrofurfur...)
Show SMILES COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc23)cc1OC
Show InChI InChI=1S/C24H28N2O6/c1-29-21-10-9-17(12-22(21)30-2)13-25(14-18-6-5-11-31-18)23(27)15-26-19-7-3-4-8-20(19)32-16-24(26)28/h3-4,7-10,12,18H,5-6,11,13-16H2,1-2H3
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n/an/an/an/a 1.15E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54788
PNG
(MLS000778656 | N-butyl-N-[(2-keto-6-methyl-1H-quin...)
Show SMILES CCCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1ccccn1
Show InChI InChI=1S/C21H23N3O2/c1-3-4-11-24(21(26)19-7-5-6-10-22-19)14-17-13-16-12-15(2)8-9-18(16)23-20(17)25/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,25)
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n/an/an/an/a 4.95E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54779
PNG
(MLS000048990 | N-(1-{[(2,6-dimethylphenyl)amino]ca...)
Show SMILES Cc1cccc(C)c1NC(=O)C1(CCCC1)N(Cc1ccco1)C(=O)c1ccccn1
Show InChI InChI=1S/C25H27N3O3/c1-18-9-7-10-19(2)22(18)27-24(30)25(13-4-5-14-25)28(17-20-11-8-16-31-20)23(29)21-12-3-6-15-26-21/h3,6-12,15-16H,4-5,13-14,17H2,1-2H3,(H,27,30)
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n/an/an/an/a 1.94E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54780
PNG
(4-chloranyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimida...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nc2ccccc2n1CCN1CCCC1
Show InChI InChI=1S/C20H21ClN4O/c21-16-9-7-15(8-10-16)19(26)23-20-22-17-5-1-2-6-18(17)25(20)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2,(H,22,23,26)
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n/an/an/an/a 1.79E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54774
PNG
(MLS000041397 | N-(4-chloranyl-2-methoxy-5-methyl-p...)
Show SMILES COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
Show InChI InChI=1S/C22H20ClN5O3S/c1-14-10-18(19(30-2)11-16(14)23)25-20(29)13-32-22-27-26-21(17-7-3-4-8-24-17)28(22)12-15-6-5-9-31-15/h3-11H,12-13H2,1-2H3,(H,25,29)
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n/an/an/an/a 2.03E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54784
PNG
(2-[5-[(4-tert-butylbenzyl)thio]-4-(2-furfuryl)-1,2...)
Show SMILES CC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
Show InChI InChI=1S/C23H24N4OS/c1-23(2,3)18-11-9-17(10-12-18)16-29-22-26-25-21(20-8-4-5-13-24-20)27(22)15-19-7-6-14-28-19/h4-14H,15-16H2,1-3H3
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n/an/an/an/a 1.02E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM46983
PNG
(3-(3,4-dimethoxyphenethyl)-2-[(4-isopropylphenyl)i...)
Show SMILES COc1ccc(CCN2C(=O)CS\C2=N/c2ccc(cc2)C(C)C)cc1OC
Show InChI InChI=1S/C22H26N2O3S/c1-15(2)17-6-8-18(9-7-17)23-22-24(21(25)14-28-22)12-11-16-5-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3/b23-22-
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n/an/an/an/a 5.88E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM48648
PNG
(1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-phenyl-...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(CC1)C(=O)C(Cc1ccccc1)n1cccc1
Show InChI InChI=1S/C25H29N3O/c1-20-10-11-21(2)23(18-20)27-14-16-28(17-15-27)25(29)24(26-12-6-7-13-26)19-22-8-4-3-5-9-22/h3-13,18,24H,14-17,19H2,1-2H3
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n/an/an/an/a 4.27E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54783
PNG
(MLS000551700 | N-butyl-N-[(2-keto-1H-quinolin-3-yl...)
Show SMILES CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccccn1
Show InChI InChI=1S/C20H21N3O2/c1-2-3-12-23(20(25)18-10-6-7-11-21-18)14-16-13-15-8-4-5-9-17(15)22-19(16)24/h4-11,13H,2-3,12,14H2,1H3,(H,22,24)
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n/an/an/an/a 4.27E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM42469
PNG
(2-[5-[(4-bromobenzyl)thio]-4-(2-furfuryl)-1,2,4-tr...)
Show SMILES Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
Show InChI InChI=1S/C19H15BrN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2
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n/an/an/an/a 1.88E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54778
PNG
(2-[4-(2-furanylmethyl)-5-[[(E)-3-phenylprop-2-enyl...)
Show SMILES C(Sc1nnc(-c2ccccn2)n1Cc1ccco1)\C=C\c1ccccc1
Show InChI InChI=1S/C21H18N4OS/c1-2-8-17(9-3-1)10-7-15-27-21-24-23-20(19-12-4-5-13-22-19)25(21)16-18-11-6-14-26-18/h1-14H,15-16H2/b10-7+
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n/an/an/an/a 3.18E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54782
PNG
(MLS000519747 | N-[1-(cyclopentylcarbamoyl)cyclohex...)
Show SMILES O=C(NC1CCCC1)C1(CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
Show InChI InChI=1S/C23H29N3O3/c27-21(20-12-4-7-15-24-20)26(17-19-11-8-16-29-19)23(13-5-1-6-14-23)22(28)25-18-9-2-3-10-18/h4,7-8,11-12,15-16,18H,1-3,5-6,9-10,13-14,17H2,(H,25,28)
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n/an/an/an/a 1.23E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54787
PNG
(3-(5-chloranyl-2-methyl-phenyl)-1-cyclopentyl-1-(t...)
Show SMILES Cc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1
Show InChI InChI=1S/C18H21ClN2S2/c1-13-8-9-14(19)11-17(13)20-18(22)21(15-5-2-3-6-15)12-16-7-4-10-23-16/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,20,22)
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 1.40E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM54775
PNG
(2-[5-[(2,4-dichlorobenzyl)thio]-4-(2-furfuryl)-1,2...)
Show SMILES Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N4OS/c20-14-7-6-13(16(21)10-14)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-15-4-3-9-26-15/h1-10H,11-12H2
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n/an/an/an/a 1.25E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%