Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'DNA ligase A'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
DNA ligase A (Mycobacterium tuberculosis)	BDBM22982 (Glycosyl Ureides, 3b | ethyl 3-[(3aS,6R,6aS)-6-(be...) Show SMILES CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C27H32N2O7S/c1-4-32-20(30)15-19(28-26(37)29-24(31)18-13-9-6-10-14-18)21-22(33-16-17-11-7-5-8-12-17)23-25(34-21)36-27(2,3)35-23/h5-14,19,21-23,25H,4,15-16H2,1-3H3,(H2,28,29,31,37)/t19?,21?,22-,23+,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22982 (Glycosyl Ureides, 3b | ethyl 3-[(3aS,6R,6aS)-6-(be...) Show SMILES CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C27H32N2O7S/c1-4-32-20(30)15-19(28-26(37)29-24(31)18-13-9-6-10-14-18)21-22(33-16-17-11-7-5-8-12-17)23-25(34-21)36-27(2,3)35-23/h5-14,19,21-23,25H,4,15-16H2,1-3H3,(H2,28,29,31,37)/t19?,21?,22-,23+,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				J Biol Chem 280: 30273-81 (2005) Article DOI: 10.1074/jbc.M503780200 BindingDB Entry DOI: 10.7270/Q2SX6BGR
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22984 ((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r| Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				J Biol Chem 280: 30273-81 (2005) Article DOI: 10.1074/jbc.M503780200 BindingDB Entry DOI: 10.7270/Q2SX6BGR
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22981 (Glycosyl Ureides, 3a | ethyl 3-[(3aS,6R,6aS)-6-(be...) Show SMILES CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars		n/a	n/a	9.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22981 (Glycosyl Ureides, 3a | ethyl 3-[(3aS,6R,6aS)-6-(be...) Show SMILES CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.65E+3	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				J Biol Chem 280: 30273-81 (2005) Article DOI: 10.1074/jbc.M503780200 BindingDB Entry DOI: 10.7270/Q2SX6BGR
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22986 (18-[6-(piperidin-1-yl)hexyl]-8-thia-18-azatetracyc...) Show SMILES C(CCCn1c-2c(CCSc3ccccc-23)c2ccccc12)CCN1CCCCC1 Show InChI InChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				Proteins 69: 97-111 (2007) Article DOI: 10.1002/prot.21457 BindingDB Entry DOI: 10.7270/Q2P55KSS
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22986 (18-[6-(piperidin-1-yl)hexyl]-8-thia-18-azatetracyc...) Show SMILES C(CCCn1c-2c(CCSc3ccccc-23)c2ccccc12)CCN1CCCCC1 Show InChI InChI=1S/C27H34N2S/c1(8-17-28-18-9-3-10-19-28)2-11-20-29-25-14-6-4-12-22(25)23-16-21-30-26-15-7-5-13-24(26)27(23)29/h4-7,12-15H,1-3,8-11,16-21H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22983 (ethyl 3-[({3-[({1-[(3aR,6S,6aR)-6-(benzyloxy)-2,2-...) Show SMILES CCOC(=O)CC(NC(=O)Nc1cccc(NC(=O)NC(CC(=O)OCC)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)c1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 |r| Show InChI InChI=1S/C46H58N4O14/c1-7-55-33(51)23-31(35-37(57-25-27-16-11-9-12-17-27)39-41(59-35)63-45(3,4)61-39)49-43(53)47-29-20-15-21-30(22-29)48-44(54)50-32(24-34(52)56-8-2)36-38(58-26-28-18-13-10-14-19-28)40-42(60-36)64-46(5,6)62-40/h9-22,31-32,35-42H,7-8,23-26H2,1-6H3,(H2,47,49,53)(H2,48,50,54)/t31?,32?,35?,36?,37-,38+,39+,40-,41+,42-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.77E+4	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				J Biol Chem 280: 30273-81 (2005) Article DOI: 10.1074/jbc.M503780200 BindingDB Entry DOI: 10.7270/Q2SX6BGR
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM93107 (Arylamino compound, 1) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2CC(Cl)C=Cc12 |c:19| Show InChI InChI=1S/C18H28ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22985 (Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				J Biol Chem 280: 30273-81 (2005) Article DOI: 10.1074/jbc.M503780200 BindingDB Entry DOI: 10.7270/Q2SX6BGR
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM22985 (Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	8.0	25
India Central Drug Research Institute					Assay Description The assay was performed using a 40-bp double-stranded DNA substrate carrying a single-strand nick between bases 22 and 23. The reaction products were...				Proteins 69: 97-111 (2007) Article DOI: 10.1002/prot.21457 BindingDB Entry DOI: 10.7270/Q2P55KSS
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM50487370 (CHEMBL2259939) Show SMILES CC1(C)O[C@H]2OC([C@@H](CCO)NCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 |r| Show InChI InChI=1S/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27+,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair
DNA ligase A (Mycobacterium tuberculosis)	BDBM93108 (Glycosylamine, 4) Show SMILES CC1(C)O[C@H]2OC(C(CCO)NCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 |r| Show InChI InChI=1S/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27?,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute					Assay Description All assays have been carried out using procedures previously described by our group (Srivastava et al., 2005a; 2005b; 2007)				Medicinal Chemistry Research 17: 189-198 (2008) BindingDB Entry DOI: 10.7270/Q2PG1QB6
					More data for this Ligand-Target Pair