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PubMed code 18247549

Compile data set for download or QSAR
Found 45 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
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23489
PNG
((1R,2S)-2-N-hydroxy-1-N,1-N-dimethyl-1-({4-[(2-met...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C25H27N3O4/c1-16-12-18(20-6-4-5-7-22(20)26-16)15-32-19-10-8-17(9-11-19)13-25(24(30)28(2)3)14-21(25)23(29)27-31/h4-12,21,31H,13-15H2,1-3H3,(H,27,29)/t21-,25+/s2
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23487
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-methylquinolin-4-yl)...)
Show SMILES Cc1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2)c2ccccc2n1
Show InChI InChI=1/C23H23N3O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)11-23(22(24)28)12-19(23)21(27)26-29/h2-10,19,29H,11-13H2,1H3,(H2,24,28)(H,26,27)/t19-,23+/s2
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23477
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES CC(C)NC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C25H27N3O4/c1-15(2)26-24(30)25(13-21(25)23(29)28-31)18-7-6-8-19(12-18)32-14-17-11-16(3)27-22-10-5-4-9-20(17)22/h4-12,15,21,31H,13-14H2,1-3H3,(H,26,30)(H,28,29)/t21-,25-/s2
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5 -46.9n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23458
PNG
(hydroxamate deriv., 48 | propan-2-yl (1R,2R)-2-(hy...)
Show SMILES CC(C)OC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C25H26N2O5/c1-15(2)32-24(29)25(13-21(25)23(28)27-30)18-7-6-8-19(12-18)31-14-17-11-16(3)26-22-10-5-4-9-20(17)22/h4-12,15,21,30H,13-14H2,1-3H3,(H,27,28)/t21-,25-/s2
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8 -45.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23484
PNG
(CHEMBL410462 | hydroxamate deriv., 34 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/s2
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23482
PNG
((1R,2R)-1-N-cyclohexyl-2-N-hydroxy-1-{3-[(2-methyl...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)NC2CCCCC2)c2ccccc2n1
Show InChI InChI=1/C28H31N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h5-8,11-15,21,24,34H,2-4,9-10,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/s2
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9 -45.5n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23480
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)Nc2ccccc2)c2ccccc2n1
Show InChI InChI=1/C28H25N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h2-15,24,34H,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/s2
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11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23456
PNG
(hydroxamate deriv., 44 | methyl (1R,2R)-1-{3-[(3,4...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/s2
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11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23454
PNG
(CHEMBL270558 | hydroxamate deriv., 26 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/s2
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12 -44.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23488
PNG
((1R,2S)-2-N-hydroxy-1-N-methyl-1-({4-[(2-methylqui...)
Show SMILES CNC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C24H25N3O4/c1-15-11-17(19-5-3-4-6-21(19)26-15)14-31-18-9-7-16(8-10-18)12-24(23(29)25-2)13-20(24)22(28)27-30/h3-11,20,30H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t20-,24+/s2
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14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23476
PNG
(ethyl (1R,2R)-2-(hydroxycarbamoyl)-1-{3-[(2-methyl...)
Show SMILES CCOC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C24H24N2O5/c1-3-30-23(28)24(13-20(24)22(27)26-29)17-7-6-8-18(12-17)31-14-16-11-15(2)25-21-10-5-4-9-19(16)21/h4-12,20,29H,3,13-14H2,1-2H3,(H,26,27)/t20-,24-/s2
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16 -44.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23464
PNG
(hydroxamate deriv., 56 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/s2
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18 -43.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23470
PNG
(hydroxamate deriv., 62 | methyl (1R,2R)-1-[3-(2-{3...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2cccc(\C=C/C=C)c2)c1
Show InChI InChI=1/C24H25NO5/c1-3-4-7-17-8-5-9-18(14-17)12-13-30-20-11-6-10-19(15-20)24(23(27)29-2)16-21(24)22(26)25-28/h3-11,14-15,21,28H,1,12-13,16H2,2H3,(H,25,26)/b7-4-/t21-,24-/s2
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50 -41.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23465
PNG
(hydroxamate deriv., 57 | methyl (1R,2R)-1-{3-[(4-c...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(Cl)cc2)c1
Show InChI InChI=1/C19H18ClNO5/c1-25-18(23)19(10-16(19)17(22)21-24)13-3-2-4-15(9-13)26-11-12-5-7-14(20)8-6-12/h2-9,16,24H,10-11H2,1H3,(H,21,22)/t16-,19-/s2
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50 -41.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23469
PNG
(hydroxamate deriv., 61 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2ccc3ccccc3c2)c1
Show InChI InChI=1/C24H23NO5/c1-29-23(27)24(15-21(24)22(26)25-28)19-7-4-8-20(14-19)30-12-11-16-9-10-17-5-2-3-6-18(17)13-16/h2-10,13-14,21,28H,11-12,15H2,1H3,(H,25,26)/t21-,24-/s2
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60 -40.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23471
PNG
(hydroxamate deriv., 63 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccc3ccccc3c2)c1
Show InChI InChI=1/C22H19NO5/c1-27-21(25)22(13-19(22)20(24)23-26)16-7-4-8-17(12-16)28-18-10-9-14-5-2-3-6-15(14)11-18/h2-12,19,26H,13H2,1H3,(H,23,24)/t19-,22-/s2
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70 -40.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23463
PNG
(hydroxamate deriv., 55 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)13-5-3-7-15(9-13)29-11-12-4-2-6-14(8-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/s2
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70 -40.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23466
PNG
(hydroxamate deriv., 58 | methyl (1R,2R)-1-{3-[(3-f...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(F)c2)c1
Show InChI InChI=1/C19H18FNO5/c1-25-18(23)19(10-16(19)17(22)21-24)13-5-3-7-15(9-13)26-11-12-4-2-6-14(20)8-12/h2-9,16,24H,10-11H2,1H3,(H,21,22)/t16-,19-/s2
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80 -40.1n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23497
PNG
((1R,2S)-1-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-N...)
Show SMILES CC#CCOc1ccc(C[C@@]2(C[C@@H]2C(=O)NO)C(N)=O)cc1
Show InChI InChI=1/C16H18N2O4/c1-2-3-8-22-12-6-4-11(5-7-12)9-16(15(17)20)10-13(16)14(19)18-21/h4-7,13,21H,8-10H2,1H3,(H2,17,20)(H,18,19)/t13-,16+/s2
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80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23478
PNG
((1R,2R)-2-N-hydroxy-1-N-methyl-1-{3-[(2-methylquin...)
Show SMILES CNC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C23H23N3O4/c1-14-10-15(18-8-3-4-9-20(18)25-14)13-30-17-7-5-6-16(11-17)23(22(28)24-2)12-19(23)21(27)26-29/h3-11,19,29H,12-13H2,1-2H3,(H,24,28)(H,26,27)/t19-,23-/s2
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100 -39.6n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23462
PNG
(hydroxamate deriv., 54 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(OC)c2)c1
Show InChI InChI=1/C20H21NO6/c1-25-15-7-3-5-13(9-15)12-27-16-8-4-6-14(10-16)20(19(23)26-2)11-17(20)18(22)21-24/h3-10,17,24H,11-12H2,1-2H3,(H,21,22)/t17-,20-/s2
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110 -39.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23490
PNG
(hydroxamate deriv., 81 | methyl (1R,2S)-1-({4-[(3,...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C20H19Cl2NO5/c1-27-19(25)20(10-15(20)18(24)23-26)9-12-2-5-14(6-3-12)28-11-13-4-7-16(21)17(22)8-13/h2-8,15,26H,9-11H2,1H3,(H,23,24)/t15-,20+/s2
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130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23473
PNG
(hydroxamate deriv., 65 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccc(C)cc2)c1
Show InChI InChI=1/C19H19NO5/c1-12-6-8-14(9-7-12)25-15-5-3-4-13(10-15)19(18(22)24-2)11-16(19)17(21)20-23/h3-10,16,23H,11H2,1-2H3,(H,20,21)/t16-,19-/s2
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140 -38.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23459
PNG
((1R,2R)-1-N-benzyl-2-N-hydroxy-1-{3-[(2-methylquin...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)NCc2ccccc2)c2ccccc2n1
Show InChI InChI=1/C29H27N3O4/c1-19-14-21(24-12-5-6-13-26(24)31-19)18-36-23-11-7-10-22(15-23)29(16-25(29)27(33)32-35)28(34)30-17-20-8-3-2-4-9-20/h2-15,25,35H,16-18H2,1H3,(H,30,34)(H,32,33)/t25-,29-/s2
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140 -38.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23452
PNG
(hydroxamate deriv., 4 | methyl (1S,2S)-1-[3-(benzy...)
Show SMILES COC(=O)[C@]1(C[C@@H]1C(=O)NO)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1/C19H19NO5/c1-24-18(22)19(11-16(19)17(21)20-23)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13/h2-10,16,23H,11-12H2,1H3,(H,20,21)/t16-,19-/s2
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190 -38.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23472
PNG
(hydroxamate deriv., 64 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccccc2C)c1
Show InChI InChI=1/C19H19NO5/c1-12-6-3-4-9-16(12)25-14-8-5-7-13(10-14)19(18(22)24-2)11-15(19)17(21)20-23/h3-10,15,23H,11H2,1-2H3,(H,20,21)/t15-,19-/s2
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240 -37.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23491
PNG
(hydroxamate deriv., 82 | methyl (1R,2S)-1-({4-[(2-...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C20H20ClNO5/c1-26-19(24)20(11-16(20)18(23)22-25)10-13-6-8-15(9-7-13)27-12-14-4-2-3-5-17(14)21/h2-9,16,25H,10-12H2,1H3,(H,22,23)/t16-,20+/s2
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260n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23468
PNG
(hydroxamate deriv., 60 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2ccccc2)c1
Show InChI InChI=1/C20H21NO5/c1-25-19(23)20(13-17(20)18(22)21-24)15-8-5-9-16(12-15)26-11-10-14-6-3-2-4-7-14/h2-9,12,17,24H,10-11,13H2,1H3,(H,21,22)/t17-,20-/s2
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290 -36.9n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23486
PNG
((1R,2S)-1-{[4-(benzyloxy)phenyl]methyl}-2-N-hydrox...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C19H20N2O4/c20-18(23)19(11-16(19)17(22)21-24)10-13-6-8-15(9-7-13)25-12-14-4-2-1-3-5-14/h1-9,16,24H,10-12H2,(H2,20,23)(H,21,22)/t16-,19+/s2
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360n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23496
PNG
(hydroxamate deriv., 87 | methyl (1R,2S)-1-{[4-(but...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCC#CC)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C17H19NO5/c1-3-4-9-23-13-7-5-12(6-8-13)10-17(16(20)22-2)11-14(17)15(19)18-21/h5-8,14,21H,9-11H2,1-2H3,(H,18,19)/t14-,17+/s2
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420n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23455
PNG
((1R,2R)-1-N-hydroxy-2-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(N)=O)c2ccccc2n1
Show InChI InChI=1/C22H21N3O4/c1-13-9-14(17-7-2-3-8-19(17)24-13)12-29-16-6-4-5-15(10-16)22(21(23)27)11-18(22)20(26)25-28/h2-10,18,28H,11-12H2,1H3,(H2,23,27)(H,25,26)/t18-,22-/s2
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700 -34.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23485
PNG
(Racemate | hydroxamate deriv., 76 | methyl (1R,2S)...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C20H21NO5/c1-25-19(23)20(12-17(20)18(22)21-24)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h2-10,17,24H,11-13H2,1H3,(H,21,22)/t17-,20+/s2
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800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23475
PNG
(hydroxamate deriv., 67 | methyl (1R,2R)-1-[3-(cycl...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCC2CCCCC2)c1
Show InChI InChI=1/C19H25NO5/c1-24-18(22)19(11-16(19)17(21)20-23)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13/h5,8-10,13,16,23H,2-4,6-7,11-12H2,1H3,(H,20,21)/t16-,19-/s2
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900 -34.2n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23457
PNG
(hydroxamate deriv., 45 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1/C18H17NO5/c1-23-17(21)18(11-15(18)16(20)19-22)12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-10,15,22H,11H2,1H3,(H,19,20)/t15-,18-/s2
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1.10E+3 -33.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23460
PNG
((1R,2R)-1-[3-(benzyloxy)phenyl]-2-N-hydroxycyclopr...)
Show SMILES NC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1/C18H18N2O4/c19-17(22)18(10-15(18)16(21)20-23)13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-9,15,23H,10-11H2,(H2,19,22)(H,20,21)/t15-,18-/s2
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1.20E+3 -33.5n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23474
PNG
(hydroxamate deriv., 66 | methyl (1R,2R)-1-[3-(but-...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCC#CC)c1
Show InChI InChI=1/C16H17NO5/c1-3-4-8-22-12-7-5-6-11(9-12)16(15(19)21-2)10-13(16)14(18)17-20/h5-7,9,13,20H,8,10H2,1-2H3,(H,17,18)/t13-,16-/s2
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1.60E+3 -32.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23479
PNG
((1R,2R)-2-N-hydroxy-1-N,1-N-dimethyl-1-{3-[(2-meth...)
Show SMILES CN(C)C(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C24H25N3O4/c1-15-11-16(19-9-4-5-10-21(19)25-15)14-31-18-8-6-7-17(12-18)24(23(29)27(2)3)13-20(24)22(28)26-30/h4-12,20,30H,13-14H2,1-3H3,(H,26,28)/t20-,24-/s2
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2.70E+3 -31.5n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23467
PNG
(hydroxamate deriv., 59 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1/C23H21NO5/c1-28-22(26)23(13-20(23)21(25)24-27)18-7-4-8-19(12-18)29-14-15-9-10-16-5-2-3-6-17(16)11-15/h2-12,20,27H,13-14H2,1H3,(H,24,25)/t20-,23-/s2
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3.00E+3 -31.2n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23481
PNG
((1R,2R)-1-N-benzyl-2-N-hydroxy-1-N-methyl-1-{3-[(2...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C30H29N3O4/c1-20-15-22(25-13-6-7-14-27(25)31-20)19-37-24-12-8-11-23(16-24)30(17-26(30)28(34)32-36)29(35)33(2)18-21-9-4-3-5-10-21/h3-16,26,36H,17-19H2,1-2H3,(H,32,34)/t26-,30-/s2
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3.00E+3 -31.2n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23461
PNG
(hydroxamate deriv., 53 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OC)c1
Show InChI InChI=1/C13H15NO5/c1-18-9-5-3-4-8(6-9)13(12(16)19-2)7-10(13)11(15)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,15)/t10-,13-/s2
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3.00E+3 -31.2n/an/an/an/an/a7.322



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Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23494
PNG
(ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[(4-phenoxyph...)
Show SMILES CCOC(=O)[C@@]1(Cc2ccc(Oc3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C20H21NO5/c1-2-25-19(23)20(13-17(20)18(22)21-24)12-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-11,17,24H,2,12-13H2,1H3,(H,21,22)/t17-,20+/s2
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3.10E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23483
PNG
((1R,2R)-N-hydroxy-2-[(4-methylpiperazin-1-yl)carbo...)
Show SMILES CN1CCN(CC1)C(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1
Show InChI InChI=1/C27H30N4O4/c1-18-14-19(22-8-3-4-9-24(22)28-18)17-35-21-7-5-6-20(15-21)27(16-23(27)25(32)29-34)26(33)31-12-10-30(2)11-13-31/h3-9,14-15,23,34H,10-13,16-17H2,1-2H3,(H,29,32)/t23-,27-/s2
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5.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23495
PNG
(hydroxamate deriv., 86 | methyl (1R,2S)-1-{[4-(cyc...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCC3CCCCC3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C20H27NO5/c1-25-19(23)20(12-17(20)18(22)21-24)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h7-10,15,17,24H,2-6,11-13H2,1H3,(H,21,22)/t17-,20+/s2
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2.60E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23492
PNG
(hydroxamate deriv., 83 | methyl (1R,2S)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCCc3cccc4ccccc34)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C25H25NO5/c1-30-24(28)25(16-22(25)23(27)26-29)15-17-9-11-20(12-10-17)31-14-13-19-7-4-6-18-5-2-3-8-21(18)19/h2-12,22,29H,13-16H2,1H3,(H,26,27)/t22-,25+/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM23493
PNG
(hydroxamate deriv., 84 | methyl (1R,2S)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCCc3ccc4ccccc4c3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1/C25H25NO5/c1-30-24(28)25(16-22(25)23(27)26-29)15-18-7-10-21(11-8-18)31-13-12-17-6-9-19-4-2-3-5-20(19)14-17/h2-11,14,22,29H,12-13,15-16H2,1H3,(H,26,27)/t22-,25+/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%