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Compile Data Set for Download or QSAR

Found 680 hits with Last Name = 'dekker' and Initial = 'fj'   
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
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123745
PNG
(CHEMBL3622746)
Show SMILES CCN([C@H]1CCN(C1)C(C)c1ccc(F)cc1)S(=O)(=O)NCCc1c(n[nH]c1-c1cnccn1)-c1cccs1 |r|
Show InChI InChI=1S/C27H32FN7O2S2/c1-3-35(22-11-15-34(18-22)19(2)20-6-8-21(28)9-7-20)39(36,37)31-12-10-23-26(24-17-29-13-14-30-24)32-33-27(23)25-5-4-16-38-25/h4-9,13-14,16-17,19,22,31H,3,10-12,15,18H2,1-2H3,(H,32,33)/t19?,22-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123745
PNG
(CHEMBL3622746)
Show SMILES CCN([C@H]1CCN(C1)C(C)c1ccc(F)cc1)S(=O)(=O)NCCc1c(n[nH]c1-c1cnccn1)-c1cccs1 |r|
Show InChI InChI=1S/C27H32FN7O2S2/c1-3-35(22-11-15-34(18-22)19(2)20-6-8-21(28)9-7-20)39(36,37)31-12-10-23-26(24-17-29-13-14-30-24)32-33-27(23)25-5-4-16-38-25/h4-9,13-14,16-17,19,22,31H,3,10-12,15,18H2,1-2H3,(H,32,33)/t19?,22-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linole...


Eur J Med Chem 122: 786-801 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.010
BindingDB Entry DOI: 10.7270/Q2V126S8
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM207629
PNG
(US9265734, R01 | US9796664, Compound R01)
Show SMILES Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc1ccccc1N
Show InChI InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
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5n/an/an/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3 (unknown origin)/NCOR2 (unknown origin) using acetyl-Lys(Ac)-AMC as substrate preincubated for up to 3 hrs followed b...


J Med Chem 62: 11260-11279 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01489
BindingDB Entry DOI: 10.7270/Q2JW8J5F
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50026174
PNG
(CHEMBL1271117)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H15FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
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10n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT8


(Homo sapiens (Human))
BDBM43339
PNG
(4-amino-1-naphthalenol;hydrochloride | 4-amino-1-n...)
Show SMILES Nc1ccc(O)c2ccccc12
Show InChI InChI=1S/C10H9NO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H,11H2
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17n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as...


Eur J Med Chem 136: 480-486 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.015
BindingDB Entry DOI: 10.7270/Q20Z75S9
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM22302
PNG
(N-{2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl}-4...)
Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)NCCc1c([nH]c2ccccc12)-c1cc2ccccc2o1
Show InChI InChI=1S/C29H30N2O3S/c1-2-3-4-9-21-14-16-23(17-15-21)35(32,33)30-19-18-25-24-11-6-7-12-26(24)31-29(25)28-20-22-10-5-8-13-27(22)34-28/h5-8,10-17,20,30-31H,2-4,9,18-19H2,1H3
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21n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123669
PNG
(CHEMBL3622735)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-5-26-21(25)20-19(16-10-9-15(22)12-17(16)23-20)18(24)11-14(4)8-6-7-13(2)3/h9-10,12-14,23H,5-8,11H2,1-4H3/t14-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM207629
PNG
(US9265734, R01 | US9796664, Compound R01)
Show SMILES Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc1ccccc1N
Show InChI InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
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32n/an/an/an/an/an/an/an/a



Heinrich-Heine-Universit£t D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) using acetyl-Lys(Ac)-AMC as substrate preincubated for up to 3 hrs followed by substrate addition an...


J Med Chem 62: 11260-11279 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01489
BindingDB Entry DOI: 10.7270/Q2JW8J5F
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123669
PNG
(CHEMBL3622735)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-5-26-21(25)20-19(16-10-9-15(22)12-17(16)23-20)18(24)11-14(4)8-6-7-13(2)3/h9-10,12-14,23H,5-8,11H2,1-4H3/t14-/m0/s1
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36n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linole...


Eur J Med Chem 122: 786-801 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.010
BindingDB Entry DOI: 10.7270/Q2V126S8
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50206092
PNG
(CHEMBL3917143 | US10336721, Example 32 | US1096819...)
Show SMILES OC(=O)c1cccc(Oc2cccc3nc(ccc23)-c2cn(nn2)-c2ccc(O)c(F)c2)c1
Show InChI InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
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57n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553887
PNG
(CHEMBL4779696)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc2ccc(O)cc2oc1=O
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71n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123798
PNG
(CHEMBL235920)
Show SMILES CCN([C@@H]1CCN(C1)C(C)c1ccc(F)cc1)S(=O)(=O)NCCc1nc([nH]c1-c1ccc(OC)cc1)-c1cccs1
Show InChI InChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1
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73n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linole...


Eur J Med Chem 122: 786-801 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.010
BindingDB Entry DOI: 10.7270/Q2V126S8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123798
PNG
(CHEMBL235920)
Show SMILES CCN([C@@H]1CCN(C1)C(C)c1ccc(F)cc1)S(=O)(=O)NCCc1nc([nH]c1-c1ccc(OC)cc1)-c1cccs1
Show InChI InChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1
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73n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123672
PNG
(CHEMBL3622738)
Show SMILES CCCCCCCCCC(=O)c1c([nH]c2cc(Cl)ccc12)C(=O)OCC
Show InChI InChI=1S/C21H28ClNO3/c1-3-5-6-7-8-9-10-11-18(24)19-16-13-12-15(22)14-17(16)23-20(19)21(25)26-4-2/h12-14,23H,3-11H2,1-2H3
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80n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123673
PNG
(CHEMBL3622739)
Show SMILES CCCCCCCC(=O)c1c([nH]c2cc(Cl)ccc12)C(=O)OCC
Show InChI InChI=1S/C19H24ClNO3/c1-3-5-6-7-8-9-16(22)17-14-11-10-13(20)12-15(14)21-18(17)19(23)24-4-2/h10-12,21H,3-9H2,1-2H3
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100n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553872
PNG
(CHEMBL4794376)
Show SMILES COc1ccc(cc1OC)N1Cc2ccc(O)cc2OC1=O
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100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123670
PNG
(CHEMBL3622736)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@H](C)CCCC(C)C |r|
Show InChI InChI=1S/C21H28ClNO3/c1-5-26-21(25)20-19(16-10-9-15(22)12-17(16)23-20)18(24)11-14(4)8-6-7-13(2)3/h9-10,12-14,23H,5-8,11H2,1-4H3/t14-/m1/s1
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120n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123671
PNG
(CHEMBL3622737)
Show SMILES CCCCCCCCCCCC(=O)c1c([nH]c2cc(Cl)ccc12)C(=O)OCC
Show InChI InChI=1S/C23H32ClNO3/c1-3-5-6-7-8-9-10-11-12-13-20(26)21-18-15-14-17(24)16-19(18)25-22(21)23(27)28-4-2/h14-16,25H,3-13H2,1-2H3
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170n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123674
PNG
(CHEMBL3622740)
Show SMILES CCCCCC(=O)c1c([nH]c2cc(Cl)ccc12)C(=O)OCC
Show InChI InChI=1S/C17H20ClNO3/c1-3-5-6-7-14(20)15-12-9-8-11(18)10-13(12)19-16(15)17(21)22-4-2/h8-10,19H,3-7H2,1-2H3
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210n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123679
PNG
(CHEMBL3622745)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1
Show InChI InChI=1S/C20H18ClNO3/c1-2-25-20(24)19-18(15-10-9-14(21)12-16(15)22-19)17(23)11-8-13-6-4-3-5-7-13/h3-7,9-10,12,22H,2,8,11H2,1H3
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220n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123675
PNG
(CHEMBL3622741)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccccc1
Show InChI InChI=1S/C19H16ClNO3/c1-2-24-19(23)18-17(14-9-8-13(20)11-15(14)21-18)16(22)10-12-6-4-3-5-7-12/h3-9,11,21H,2,10H2,1H3
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250n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123668
PNG
(CHEMBL3622734)
Show SMILES CCCC(=O)c1c([nH]c2cc(Cl)ccc12)C(=O)OCC
Show InChI InChI=1S/C15H16ClNO3/c1-3-5-12(18)13-10-7-6-9(16)8-11(10)17-14(13)15(19)20-4-2/h6-8,17H,3-5H2,1-2H3
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290n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123678
PNG
(CHEMBL3622744)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C19H15ClFNO3/c1-2-25-19(24)18-17(14-8-5-12(20)10-15(14)22-18)16(23)9-11-3-6-13(21)7-4-11/h3-8,10,22H,2,9H2,1H3
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310n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553880
PNG
(CHEMBL4761710)
Show SMILES Oc1ccc2cc(-c3ccc(Br)cc3)c(=O)oc2c1
PDB
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310n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553871
PNG
(CHEMBL1392132)
Show SMILES COc1ccc(cc1)-c1cc2ccc(O)cc2oc1=O
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370n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50206061
PNG
(CHEMBL3953102 | US10336721, Example 1 | US10968198...)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
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440n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553883
PNG
(CHEMBL4791357)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1cc2ccccc2cn1
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440n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553874
PNG
(CHEMBL4797003)
Show SMILES Cc1ccc(cc1)-c1cc2ccc(O)cc2oc1=O
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460n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123677
PNG
(CHEMBL3622743)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H15Cl2NO3/c1-2-25-19(24)18-17(14-8-7-13(21)10-15(14)22-18)16(23)9-11-3-5-12(20)6-4-11/h3-8,10,22H,2,9H2,1H3
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480n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553881
PNG
(CHEMBL4739944)
Show SMILES Oc1ccc2cc(-c3ccc(I)cc3)c(=O)oc2c1
PDB
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480n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50206061
PNG
(CHEMBL3953102 | US10336721, Example 1 | US10968198...)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
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590n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate preincubated f...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553873
PNG
(CHEMBL3739747)
Show SMILES Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1
PDB
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610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123667
PNG
(CHEMBL3622733)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC
Show InChI InChI=1S/C14H14ClNO3/c1-3-11(17)12-9-6-5-8(15)7-10(9)16-13(12)14(18)19-4-2/h5-7,16H,3-4H2,1-2H3
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720n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123676
PNG
(CHEMBL3622742)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(C)cc1
Show InChI InChI=1S/C20H18ClNO3/c1-3-25-20(24)19-18(15-9-8-14(21)11-16(15)22-19)17(23)10-13-6-4-12(2)5-7-13/h4-9,11,22H,3,10H2,1-2H3
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830n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50123666
PNG
(CHEMBL3622732)
Show SMILES CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C)=O
Show InChI InChI=1S/C13H12ClNO3/c1-3-18-13(17)12-11(7(2)16)9-5-4-8(14)6-10(9)15-12/h4-6,15H,3H2,1-2H3
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930n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553886
PNG
(CHEMBL4741927)
Show SMILES Oc1ccc(cc1F)-n1cc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)nn1
PDB
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960n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553886
PNG
(CHEMBL4741927)
Show SMILES Oc1ccc(cc1F)-n1cc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)nn1
PDB
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960n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50096003
PNG
(7-Hydroxy-3-phenyl-chromen-2-one | 7-hydroxy-3-phe...)
Show SMILES Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1
Show InChI InChI=1S/C15H10O3/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9,16H
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1.17E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553876
PNG
(CHEMBL4800460)
Show SMILES COc1cccc(c1)-c1cc2ccc(O)cc2oc1=O
PDB
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1.23E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553878
PNG
(CHEMBL4760818)
Show SMILES Oc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1
PDB
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1.29E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553875
PNG
(CHEMBL4798868)
Show SMILES Oc1ccc2cc(-c3ccc4ccccc4c3)c(=O)oc2c1
PDB
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1.46E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM51568
PNG
(3-(4-fluorophenyl)-7-hydroxy-1-benzopyran-2-one | ...)
Show SMILES Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1
Show InChI InChI=1S/C15H9FO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H
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1.69E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553877
PNG
(CHEMBL1801021)
Show SMILES COc1ccccc1-c1cc2ccc(O)cc2oc1=O
PDB
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1.85E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT8


(Homo sapiens (Human))
BDBM43339
PNG
(4-amino-1-naphthalenol;hydrochloride | 4-amino-1-n...)
Show SMILES Nc1ccc(O)c2ccccc12
Show InChI InChI=1S/C10H9NO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H,11H2
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2.60E+3n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as...


Eur J Med Chem 136: 480-486 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.015
BindingDB Entry DOI: 10.7270/Q20Z75S9
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553882
PNG
(CHEMBL4751935)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1ccccn1
PDB
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2.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553885
PNG
(CHEMBL4745151)
Show SMILES Oc1ccc(cc1F)-n1cc(CNC(=O)c2cc3ccccc3[nH]2)nn1
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3.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111849
BindingDB Entry DOI: 10.7270/Q20C50GK
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))
BDBM50553885
PNG
(CHEMBL4745151)
Show SMILES Oc1ccc(cc1F)-n1cc(CNC(=O)c2cc3ccccc3[nH]2)nn1
PDB
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3.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01160
BindingDB Entry DOI: 10.7270/Q2KW5KPR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50206306
PNG
(CHEMBL2360534)
Show SMILES CCCCNC(=O)c1cc(sc1N)-c1ccccc1
Show InChI InChI=1S/C15H18N2OS/c1-2-3-9-17-15(18)12-10-13(19-14(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9,16H2,1H3,(H,17,18)
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3.30E+3n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linole...


Eur J Med Chem 122: 786-801 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.010
BindingDB Entry DOI: 10.7270/Q2V126S8
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50208823
PNG
(6,11-dihydrothiochromeno[4,3-b]indole | CHEMBL1809...)
Show SMILES C1Sc2ccccc2-c2[nH]c3ccccc3c12
Show InChI InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
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3.81E+3n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis


J Med Chem 58: 7850-62 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01121
BindingDB Entry DOI: 10.7270/Q28P62BK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15


(Homo sapiens (Human))
BDBM50208823
PNG
(6,11-dihydrothiochromeno[4,3-b]indole | CHEMBL1809...)
Show SMILES C1Sc2ccccc2-c2[nH]c3ccccc3c12
Show InChI InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
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3.81E+3n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linole...


Eur J Med Chem 122: 786-801 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.010
BindingDB Entry DOI: 10.7270/Q2V126S8
More data for this
Ligand-Target Pair
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