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Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'abdullah' and Initial = 'i'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 12n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096208
PNG
(CHEMBL3593982)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccc(nc1)C(=O)N1CCCC1
Show InChI InChI=1S/C34H49N5O6/c1-5-22(2)31-30(41)21-38-18-12-11-17-29(38)34(44)35-26(15-8-6-7-13-23(3)40)32(42)36-27(33(43)37-31)19-24-20-39(45-4)28-16-10-9-14-25(24)28/h9-10,14,16,20,22,26-27,29,31H,5-8,11-13,15,17-19,21H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t22?,26-,27-,29+,31-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096200
PNG
(CHEMBL3593806)
Show SMILES CC(=O)Nc1ccc(COc2ccc(cc2)-c2ccc(cc2)-c2nc3c(cc(C)cc3[nH]2)C(O)=O)cc1
Show InChI InChI=1S/C33H48N6O6/c1-5-21(2)30-29(41)20-38-17-11-9-15-28(38)33(44)35-25(13-8-10-16-34-22(3)40)31(42)36-26(32(43)37-30)18-23-19-39(45-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,40)(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
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n/an/a 22n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096199
PNG
(CHEMBL3593805)
Show SMILES CC(=O)Nc1cccc(COc2ccc(cc2)-c2ccc(cc2)-c2nc3c(cc(C)cc3[nH]2)C(O)=O)c1
Show InChI InChI=1S/C33H48N6O7/c1-4-21(2)30-28(40)20-38-17-11-10-15-27(38)33(44)34-24(13-6-5-7-16-29(41)37-45)31(42)35-25(32(43)36-30)18-22-19-39(46-3)26-14-9-8-12-23(22)26/h8-9,12,14,19,21,24-25,27,30,45H,4-7,10-11,13,15-18,20H2,1-3H3,(H,34,44)(H,35,42)(H,36,43)(H,37,41)/t21?,24-,25-,27+,30-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052244
PNG
(CHEMBL1652621)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
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n/an/a 29n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096204
PNG
(CHEMBL3593813)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cncc(c1)C(=O)N1CCCC1
Show InChI InChI=1S/C35H51N5O5S/c1-5-23(3)32-31(42)22-39-19-13-12-18-30(39)34(44)36-27(16-9-7-8-14-25(41)6-2)33(43)37-28(35(46)38-32)20-24-21-40(45-4)29-17-11-10-15-26(24)29/h10-11,15,17,21,23,27-28,30,32H,5-9,12-14,16,18-20,22H2,1-4H3,(H,36,44)(H,37,43)(H,38,46)/t23?,27-,28-,30+,32-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096203
PNG
(CHEMBL3593812)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccc(N)nc1
Show InChI InChI=1S/C34H49N5O7/c1-4-22(2)31-29(40)21-38-18-12-11-16-28(38)34(45)35-25(14-7-5-6-8-17-30(41)42)32(43)36-26(33(44)37-31)19-23-20-39(46-3)27-15-10-9-13-24(23)27/h9-10,13,15,20,22,25-26,28,31H,4-8,11-12,14,16-19,21H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,41,42)/t22?,25-,26-,28+,31-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096145
PNG
(CHEMBL3593989)
Show SMILES CC(=O)Nc1ccc(cn1)-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C21H17N5O2/c1-12(27)24-18-10-9-15(11-23-18)13-5-7-14(8-6-13)21-25-17-4-2-3-16(20(22)28)19(17)26-21/h2-11H,1H3,(H2,22,28)(H,25,26)(H,23,24,27)
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n/an/a 49n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052239
PNG
(CHEMBL3322726)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)N(CCN3CCOCC3)Cc2c1
Show InChI InChI=1S/C28H31N5O4/c1-19-23-4-2-3-5-24(23)37-26(19)22-17-33(18-22)25(34)7-6-20-14-21-16-32(28(35)30-27(21)29-15-20)9-8-31-10-12-36-13-11-31/h2-7,14-15,22H,8-13,16-18H2,1H3,(H,29,30,35)/b7-6+
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n/an/a 58n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096146
PNG
(CHEMBL3593990)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cncc(CN2CCCC2)c1
Show InChI InChI=1S/C24H23N5O/c25-23(30)20-4-3-5-21-22(20)28-24(27-21)18-8-6-17(7-9-18)19-12-16(13-26-14-19)15-29-10-1-2-11-29/h3-9,12-14H,1-2,10-11,15H2,(H2,25,30)(H,27,28)
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n/an/a 61n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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n/an/a 83n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096149
PNG
(CHEMBL3593993)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)-c1ccc(NC(=O)C2CC2)cc1F
Show InChI InChI=1S/C24H17F3N4O2/c25-13-8-17(22(28)32)21-20(9-13)30-23(31-21)16-5-3-12(7-18(16)26)15-6-4-14(10-19(15)27)29-24(33)11-1-2-11/h3-11H,1-2H2,(H2,28,32)(H,29,33)(H,30,31)
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n/an/a 84n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052241
PNG
(CHEMBL3322728)
Show SMILES CN1Cc2cc(\C=C\C(=O)N3CC(C3)c3oc4ccccc4c3C)cnc2NC(=O)C1
Show InChI InChI=1S/C24H24N4O3/c1-15-19-5-3-4-6-20(19)31-23(15)18-12-28(13-18)22(30)8-7-16-9-17-11-27(2)14-21(29)26-24(17)25-10-16/h3-10,18H,11-14H2,1-2H3,(H,25,26,29)/b8-7+
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n/an/a 112n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096207
PNG
(CHEMBL3593984)
Show SMILES CC(=O)Nc1ccccc1-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C32H48N5O8P.K/c1-4-21(2)29-28(38)20-36-16-10-9-15-27(36)32(41)33-24(13-6-5-11-17-46(42,43)44)30(39)34-25(31(40)35-29)18-22-19-37(45-3)26-14-8-7-12-23(22)26;/h7-8,12,14,19,21,24-25,27,29H,4-6,9-11,13,15-18,20H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)(H2,42,43,44);/q;+1/p-1/t21?,24-,25-,27+,29-;/m0./s1
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n/an/a 140n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052232
PNG
(CHEMBL3322718)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H21N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+
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n/an/a 141n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052237
PNG
(CHEMBL3322724)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CC(C2)c2oc3ccccc3c2C)cn1
Show InChI InChI=1S/C22H21N3O3/c1-14-18-5-3-4-6-19(18)28-22(14)17-12-25(13-17)21(27)10-8-16-7-9-20(23-11-16)24-15(2)26/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)/b10-8+
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n/an/a 161n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052227
PNG
(CHEMBL3322710)
Show SMILES Cc1ccccc1OCC1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H23N3O3/c1-15-4-2-3-5-19(15)28-14-17-12-25(13-17)21(27)9-6-16-10-18-7-8-20(26)24-22(18)23-11-16/h2-6,9-11,17H,7-8,12-14H2,1H3,(H,23,24,26)/b9-6+
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n/an/a 177n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052233
PNG
(CHEMBL3322720)
Show SMILES Cc1c(oc2ccc(Cl)cc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H20ClN3O3/c1-13-18-9-17(24)4-5-19(18)30-22(13)16-11-27(12-16)21(29)7-2-14-8-15-3-6-20(28)26-23(15)25-10-14/h2,4-5,7-10,16H,3,6,11-12H2,1H3,(H,25,26,28)/b7-2+
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n/an/a 204n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096195
PNG
(CHEMBL3593251)
Show SMILES CC(=O)Nc1ccc(cc1)-c1ccc(cc1)-c1nc2c(cc(C)cc2[nH]1)C(O)=O
Show InChI InChI=1S/C35H49N5O7/c1-5-22(3)32-31(43)21-39-18-12-11-16-28(39)35(46)36-25(14-8-10-17-30(42)29(41)6-2)33(44)37-26(34(45)38-32)19-23-20-40(47-4)27-15-9-7-13-24(23)27/h7,9,13,15,20,22,25-26,28,32H,5-6,8,10-12,14,16-19,21H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22?,25-,26-,28+,32-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052235
PNG
(CHEMBL3322722)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1ccccn1
Show InChI InChI=1S/C19H18N4O2/c24-17-6-5-14-9-13(10-21-19(14)22-17)4-7-18(25)23-11-15(12-23)16-3-1-2-8-20-16/h1-4,7-10,15H,5-6,11-12H2,(H,21,22,24)/b7-4+
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n/an/a 242n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052234
PNG
(CHEMBL3322721)
Show SMILES Cc1cc(nc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C24H22N4O2/c1-15-10-21(26-20-5-3-2-4-19(15)20)18-13-28(14-18)23(30)9-6-16-11-17-7-8-22(29)27-24(17)25-12-16/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,25,27,29)/b9-6+
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n/an/a 242n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052223
PNG
(CHEMBL3322706)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(COc2ccccc2)C1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-17-10-15(11-22-21(17)23-19)6-9-20(26)24-12-16(13-24)14-27-18-4-2-1-3-5-18/h1-6,9-11,16H,7-8,12-14H2,(H,22,23,25)/b9-6+
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n/an/a 265n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052242
PNG
(CHEMBL3322729)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CN(CCN3CCOCC3)Cc2c1
Show InChI InChI=1S/C29H33N5O4/c1-20-24-4-2-3-5-25(24)38-28(20)23-17-34(18-23)27(36)7-6-21-14-22-16-33(9-8-32-10-12-37-13-11-32)19-26(35)31-29(22)30-15-21/h2-7,14-15,23H,8-13,16-19H2,1H3,(H,30,31,35)/b7-6+
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n/an/a 289n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096198
PNG
(CHEMBL3593804)
Show SMILES CC(=O)Nc1ccccc1COc1ccc(cc1)-c1ccc(cc1)-c1nc2c(cc(C)cc2[nH]1)C(O)=O
Show InChI InChI=1S/C36H53N5O5/c1-6-24(3)15-9-8-10-17-28-34(43)38-29(21-26-22-41(46-5)30-18-12-11-16-27(26)30)35(44)39-33(25(4)7-2)32(42)23-40-20-14-13-19-31(40)36(45)37-28/h11-12,16,18,22,25,28-29,31,33H,3,6-10,13-15,17,19-21,23H2,1-2,4-5H3,(H,37,45)(H,38,43)(H,39,44)/t25?,28-,29-,31+,33-/m0/s1
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University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096144
PNG
(CHEMBL3593987)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccc(cc1)C(=O)N1CCCC1
Show InChI InChI=1S/C25H22N4O2/c26-23(30)20-4-3-5-21-22(20)28-24(27-21)18-10-6-16(7-11-18)17-8-12-19(13-9-17)25(31)29-14-1-2-15-29/h3-13H,1-2,14-15H2,(H2,26,30)(H,27,28)
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n/an/a 310n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052226
PNG
(CHEMBL3322709)
Show SMILES Fc1ccc(OCC2CN(C2)C(=O)\C=C\c2cnc3NC(=O)CCc3c2)cc1
Show InChI InChI=1S/C21H20FN3O3/c22-17-3-5-18(6-4-17)28-13-15-11-25(12-15)20(27)8-1-14-9-16-2-7-19(26)24-21(16)23-10-14/h1,3-6,8-10,15H,2,7,11-13H2,(H,23,24,26)/b8-1+
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n/an/a 316n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052243
PNG
(CHEMBL3322730)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C23H22N4O3/c1-14-17-4-2-3-5-19(17)30-22(14)16-12-27(13-16)21(29)7-6-15-10-18-23(25-11-15)26-20(28)8-9-24-18/h2-7,10-11,16,24H,8-9,12-13H2,1H3,(H,25,26,28)/b7-6+
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n/an/a 316n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052230
PNG
(CHEMBL3322716)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1nc2ccccc2s1
Show InChI InChI=1S/C21H18N4O2S/c26-18-7-6-14-9-13(10-22-20(14)24-18)5-8-19(27)25-11-15(12-25)21-23-16-3-1-2-4-17(16)28-21/h1-5,8-10,15H,6-7,11-12H2,(H,22,24,26)/b8-5+
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n/an/a 373n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM133673
PNG
(US8846711, 17 | US9051321, 17)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1ccccc1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-17-10-16(11-22-21(17)23-19)6-9-20(26)24-12-18(13-24)27-14-15-4-2-1-3-5-15/h1-6,9-11,18H,7-8,12-14H2,(H,22,23,25)/b9-6+
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n/an/a 376n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052224
PNG
(CHEMBL3322707)
Show SMILES Fc1ccccc1OCC1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C21H20FN3O3/c22-17-3-1-2-4-18(17)28-13-15-11-25(12-15)20(27)8-5-14-9-16-6-7-19(26)24-21(16)23-10-14/h1-5,8-10,15H,6-7,11-13H2,(H,23,24,26)/b8-5+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052240
PNG
(CHEMBL3322727)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CNCc2c1
Show InChI InChI=1S/C23H22N4O3/c1-14-18-4-2-3-5-19(18)30-22(14)17-12-27(13-17)21(29)7-6-15-8-16-10-24-11-20(28)26-23(16)25-9-15/h2-9,17,24H,10-13H2,1H3,(H,25,26,28)/b7-6+
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n/an/a 384n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052225
PNG
(CHEMBL3322708)
Show SMILES Fc1cccc(OCC2CN(C2)C(=O)\C=C\c2cnc3NC(=O)CCc3c2)c1
Show InChI InChI=1S/C21H20FN3O3/c22-17-2-1-3-18(9-17)28-13-15-11-25(12-15)20(27)7-4-14-8-16-5-6-19(26)24-21(16)23-10-14/h1-4,7-10,15H,5-6,11-13H2,(H,23,24,26)/b7-4+
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n/an/a 438n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096142
PNG
(CHEMBL3593985)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C22H18N4O2/c1-13(27)24-17-5-2-4-16(12-17)14-8-10-15(11-9-14)22-25-19-7-3-6-18(21(23)28)20(19)26-22/h2-12H,1H3,(H2,23,28)(H,24,27)(H,25,26)
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University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052236
PNG
(CHEMBL3322723)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1ccccc1
Show InChI InChI=1S/C20H19N3O2/c24-18-8-7-16-10-14(11-21-20(16)22-18)6-9-19(25)23-12-17(13-23)15-4-2-1-3-5-15/h1-6,9-11,17H,7-8,12-13H2,(H,21,22,24)/b9-6+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052231
PNG
(CHEMBL3322717)
Show SMILES Cc1c(sc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H21N3O2S/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+
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n/an/a 709n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50300017
PNG
(2-(biphenyl-4-yl)-1H-benzo[d]imidazole-4-carboxami...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H15N3O/c21-19(24)16-7-4-8-17-18(16)23-20(22-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H,(H2,21,24)(H,22,23)
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n/an/a 710n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096148
PNG
(CHEMBL3593992)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28N4O2/c28-26(32)23-5-4-6-24-25(23)30-27(29-24)21-9-7-19(8-10-21)20-11-13-22(14-12-20)33-18-17-31-15-2-1-3-16-31/h4-14H,1-3,15-18H2,(H2,28,32)(H,29,30)
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n/an/a 720n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM155397
PNG
(US9006454, I1)
Show SMILES OC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H14N2O2/c23-20(24)16-7-4-8-17-18(16)22-19(21-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H,(H,21,22)(H,23,24)
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n/an/a 750n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of human DHODH using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 2 mins


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052238
PNG
(CHEMBL3322725)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1ccc(NC(=O)Cn2ccnn2)nc1
Show InChI InChI=1S/C24H22N6O3/c1-16-19-4-2-3-5-20(19)33-24(16)18-13-29(14-18)23(32)9-7-17-6-8-21(25-12-17)27-22(31)15-30-11-10-26-28-30/h2-12,18H,13-15H2,1H3,(H,25,27,31)/b9-7+
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n/an/a 843n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052228
PNG
(CHEMBL3322712)
Show SMILES Cc1ccc(OCC2CN(C2)C(=O)\C=C\c2cnc3NC(=O)CCc3c2)cc1
Show InChI InChI=1S/C22H23N3O3/c1-15-2-6-19(7-3-15)28-14-17-12-25(13-17)21(27)9-4-16-10-18-5-8-20(26)24-22(18)23-11-16/h2-4,6-7,9-11,17H,5,8,12-14H2,1H3,(H,23,24,26)/b9-4+
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n/an/a 921n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096152
PNG
(CHEMBL3593996)
Show SMILES COc1cc(ccc1NC(=O)C1CC1)-c1ccc(-c2nc3c(cc(F)cc3[nH]2)C(N)=O)c(F)c1
Show InChI InChI=1S/C25H20F2N4O3/c1-34-21-9-14(5-7-19(21)30-25(33)12-2-3-12)13-4-6-16(18(27)8-13)24-29-20-11-15(26)10-17(23(28)32)22(20)31-24/h4-12H,2-3H2,1H3,(H2,28,32)(H,29,31)(H,30,33)
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n/an/a 980n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096151
PNG
(CHEMBL3593995)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)-c1cccc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C24H18F2N4O2/c25-15-10-18(22(27)31)21-20(11-15)29-23(30-21)17-7-6-14(9-19(17)26)13-2-1-3-16(8-13)28-24(32)12-4-5-12/h1-3,6-12H,4-5H2,(H2,27,31)(H,28,32)(H,29,30)
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n/an/a 1.28E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096196
PNG
(CHEMBL3593802)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc(cc1)-c1nc2c(cc(C)cc2[nH]1)C(O)=O
Show InChI InChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22?,25-,26-,28+,31?,32-/m0/s1
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Staphylococcus aureus)
BDBM50052229
PNG
(CHEMBL3322713)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(COc2ccc3ccccc3c2)C1
Show InChI InChI=1S/C25H23N3O3/c29-23-9-7-21-11-17(13-26-25(21)27-23)5-10-24(30)28-14-18(15-28)16-31-22-8-6-19-3-1-2-4-20(19)12-22/h1-6,8,10-13,18H,7,9,14-16H2,(H,26,27,29)/b10-5+
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n/an/a 1.41E+3n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry


Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096150
PNG
(CHEMBL3593994)
Show SMILES CCC(=O)Nc1ccc(cc1)-c1ccc(cc1)-c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1S/C23H19FN4O2/c1-2-20(29)26-17-9-7-14(8-10-17)13-3-5-15(6-4-13)23-27-19-12-16(24)11-18(22(25)30)21(19)28-23/h3-12H,2H2,1H3,(H2,25,30)(H,26,29)(H,27,28)
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n/an/a 1.72E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096147
PNG
(CHEMBL3593991)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H30N4O2/c29-27(33)24-6-4-7-25-26(24)31-28(30-25)22-10-8-20(9-11-22)21-12-14-23(15-13-21)34-19-5-18-32-16-2-1-3-17-32/h4,6-15H,1-3,5,16-19H2,(H2,29,33)(H,30,31)
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n/an/a 2.28E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50096194
PNG
(CHEMBL3593997)
Show SMILES COc1cc(ccc1NC(=O)C1CC1)-c1ccc(cc1)-c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1S/C35H53N5O5/c1-5-7-8-9-10-11-17-27-33(42)37-28(21-25-22-40(45-4)29-18-13-12-16-26(25)29)34(43)38-32(24(3)6-2)31(41)23-39-20-15-14-19-30(39)35(44)36-27/h12-13,16,18,22,24,27-28,30,32H,5-11,14-15,17,19-21,23H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)/t24?,27-,28-,30+,32-/m0/s1
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n/an/a 5.96E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50096202
PNG
(CHEMBL3593808)
Show SMILES Cc1cc(C(N)=O)c2nc([nH]c2c1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C39H51N5O6/c1-4-26(2)36-35(46)25-43-22-14-13-20-33(43)39(49)40-30(18-9-6-10-21-34(45)27-15-7-5-8-16-27)37(47)41-31(38(48)42-36)23-28-24-44(50-3)32-19-12-11-17-29(28)32/h5,7-8,11-12,15-17,19,24,26,30-31,33,36H,4,6,9-10,13-14,18,20-23,25H2,1-3H3,(H,40,49)(H,41,47)(H,42,48)/t26?,30-,31-,33+,36-/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair
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