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Compile Data Set for Download or QSAR

Found 478 hits with Last Name = 'perola' and Initial = 'e'   
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))
BDBM26555
PNG
(2-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}ethane-...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCS
Show InChI InChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3
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2 -49.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24614
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24601
PNG
(Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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<4n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26556
PNG
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}propane...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCCS
Show InChI InChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3
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4.5 -47.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26549
PNG
((3R)-1-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}py...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r|
Show InChI InChI=1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1
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5 -46.9n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24607
PNG
(2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)
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5n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24610
PNG
(1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)
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6n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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7n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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7 -47.3n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26553
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCS
Show InChI InChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3
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8 -45.7n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA Gyrase


(Staphylococcus aureus)
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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8 -47.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Staphylococcus aureus)
BDBM24601
PNG
(Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26554
PNG
(3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS
Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA Gyrase


(Staphylococcus aureus)
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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10 -46.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26548
PNG
(1-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}azetidi...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CC(S)C1
Show InChI InChI=1S/C13H16N2O2S2/c1-2-3-8-14-11-4-6-13(7-5-11)19(16,17)15-9-12(18)10-15/h4-7,12,14,18H,8-10H2,1H3
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11 -45.0n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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11n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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12n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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12 -46.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26542
PNG
(1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}azetidine...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC(S)C1
Show InChI InChI=1S/C13H15NO3S2/c1-2-3-8-17-11-4-6-13(7-5-11)19(15,16)14-9-12(18)10-14/h4-7,12,18H,8-10H2,1H3
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13 -44.6n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA Gyrase


(Staphylococcus aureus)
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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14 -45.6n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24613
PNG
(3-ethyl-1-[6-methoxy-5-(2-methoxypyrimidin-5-yl)-1...)
Show SMILES CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cnc(OC)nc1
Show InChI InChI=1S/C16H18N6O3/c1-4-17-15(23)22-14-20-11-5-10(13(24-2)6-12(11)21-14)9-7-18-16(25-3)19-8-9/h5-8H,4H2,1-3H3,(H3,17,20,21,22,23)
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15n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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15 -45.4n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24614
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)
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16 -45.2n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26559
PNG
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}cyclohe...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)C1CCCC(S)C1
Show InChI InChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3
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17 -43.9n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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17 -43.9n/an/an/an/an/a7.422



Vertex Pharmaceuticals



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24610
PNG
(1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)
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17 -45.1n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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17 -43.9n/an/an/an/an/a7.422



Vertex Pharmaceuticals



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24612
PNG
(1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiaz...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(OCc3ccccc3)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-2-24-22(28)27-21-25-18-11-17(16-9-6-10-23-13-16)12-19(20(18)26-21)29-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H3,24,25,26,27,28)
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18n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24600
PNG
(3-ethyl-1-[5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2...)
Show SMILES CCNC(=O)Nc1nc2cc(ccc2[nH]1)-c1cncnc1
Show InChI InChI=1S/C14H14N6O/c1-2-17-14(21)20-13-18-11-4-3-9(5-12(11)19-13)10-6-15-8-16-7-10/h3-8H,2H2,1H3,(H3,17,18,19,20,21)
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20n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50067514
PNG
(CHEMBL3401978)
Show SMILES Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Show InChI InChI=1/C22H21F2N7O3/c23-12-5-13-14(7-26-18(13)25-6-12)19-27-8-16(24)20(29-19)28-17-11-3-1-10(2-4-11)15(17)9-31-21(32)30-22(33)34-31/h5-8,10-11,15,17H,1-4,9H2,(H,25,26)(H,27,28,29)(H,30,32,33)/t10?,11?,15-,17-/s2
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23n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3 (unknown origin)


Bioorg Med Chem Lett 25: 1990-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.013
BindingDB Entry DOI: 10.7270/Q2V40WW5
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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23n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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23 -44.3n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM24607
PNG
(2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)
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26 -44.0n/an/an/an/an/a7.530



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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27 -42.8n/an/an/an/an/a7.422



Vertex Pharmaceuticals



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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27 -42.8n/an/an/an/an/a7.422



Vertex Pharmaceuticals



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26552
PNG
(4-(but-2-yn-1-yloxy)-N-methyl-N-[(2S)-2-sulfanylpr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)C[C@H](C)S |r|
Show InChI InChI=1S/C14H19NO3S2/c1-4-5-10-18-13-6-8-14(9-7-13)20(16,17)15(3)11-12(2)19/h6-9,12,19H,10-11H2,1-3H3/t12-/m0/s1
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27 -42.8n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26543
PNG
((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r|
Show InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1
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28 -42.7n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26543
PNG
((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r|
Show InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m1/s1
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28 -42.7n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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