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Compile Data Set for Download or QSAR

Found 203 hits with Last Name = 'deininger' and Initial = 'dd'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
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<0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9235
PNG
((2S)-N-(cyclopentylmethyl)-3-[(3S,5R)-3,5-dibenzyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O)CC1CCCC1 |r|
Show InChI InChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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))
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))
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))
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
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))
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 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073365
PNG
((S)-2-(3-{(R)-3-[Cyclopentylmethyl-(4-methoxy-phen...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C37H49N3O7S/c1-28(2)35(36(42)47-27-31-16-8-5-9-17-31)38-37(43)39(23-22-29-12-6-4-7-13-29)25-32(41)26-40(24-30-14-10-11-15-30)48(44,45)34-20-18-33(46-3)19-21-34/h4-9,12-13,16-21,28,30,32,35,41H,10-11,14-15,22-27H2,1-3H3,(H,38,43)/t32-,35-/m0/s1
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
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)
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)
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
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
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 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
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)
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073368
PNG
(CHEMBL119490 | N-Cyclopentylmethyl-N-[(S)-3-((S)-3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)C1=O)CC1CCCC1
Show InChI InChI=1S/C33H41N3O5S/c1-41-31-16-18-32(19-17-31)42(39,40)35(22-28-14-8-9-15-28)24-30(37)25-36-29(20-26-10-4-2-5-11-26)23-34(33(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,37H,8-9,14-15,20-25H2,1H3/t29-,30+/m0/s1
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073364
PNG
(CHEMBL122542 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1COCOC1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)39-27-20-37-22-38-21-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-/m0/s1
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
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
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073353
PNG
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073353
PNG
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073369
PNG
(CHEMBL433187 | N-[(S)-3-((S)-3-Benzyl-5-oxo-1,4-di...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CNC2(CCCCC2)C1=O)CC1CCCC1
Show InChI InChI=1S/C32H45N3O5S/c1-40-29-14-16-30(17-15-29)41(38,39)34(22-26-12-6-7-13-26)23-28(36)24-35-27(20-25-10-4-2-5-11-25)21-33-32(31(35)37)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,33,36H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143464
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073346
PNG
(CHEMBL119998 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H40N2O5S/c1-39-30-16-18-31(19-17-30)40(37,38)34(23-28-14-8-9-15-28)25-29(35)24-33(21-20-26-10-4-2-5-11-26)32(36)22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,35H,8-9,14-15,20-25H2,1H3/t29-/m0/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073350
PNG
(CHEMBL121146 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H40N2O6S/c1-39-30-16-18-31(19-17-30)41(37,38)34(22-27-12-8-9-13-27)24-29(35)23-33(21-20-26-10-4-2-5-11-26)32(36)40-25-28-14-6-3-7-15-28/h2-7,10-11,14-19,27,29,35H,8-9,12-13,20-25H2,1H3/t29-/m0/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073360
PNG
(CHEMBL333312 | N-[(S)-3-(3-Benzyl-1-phenethyl-urei...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H41N3O5S/c1-40-30-16-18-31(19-17-30)41(38,39)35(23-28-14-8-9-15-28)25-29(36)24-34(21-20-26-10-4-2-5-11-26)32(37)33-22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,36H,8-9,14-15,20-25H2,1H3,(H,33,37)/t29-/m0/s1
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073356
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccncc1NS(N)(=O)=O)CC1CCCC1
Show InChI InChI=1S/C31H41N5O7S2/c1-43-28-11-13-29(14-12-28)44(39,40)36(21-25-9-5-6-10-25)23-27(37)22-35(18-16-24-7-3-2-4-8-24)31(38)19-26-15-17-33-20-30(26)34-45(32,41)42/h2-4,7-8,11-15,17,20,25,27,34,37H,5-6,9-10,16,18-19,21-23H2,1H3,(H2,32,41,42)/t27-/m0/s1
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27n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073359
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(NS(N)(=O)=O)c1)CC1CCCC1
Show InChI InChI=1S/C32H42N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,7-9,12-17,20,26,29,34,37H,5-6,10-11,18-19,21-24H2,1H3,(H2,33,41,42)/t29-/m0/s1
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29n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM24602
PNG
(3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzod...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C15H14FN5O/c1-2-18-15(22)21-14-19-12-6-10(9-4-3-5-17-8-9)11(16)7-13(12)20-14/h3-8H,2H2,1H3,(H3,18,19,20,21,22)
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33n/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)
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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35 -43.3n/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 Topoisomerase IV


(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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35n/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
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