Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 2655   

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 (Bacteriophage T4)	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 KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	7.6	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)	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	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)	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 (Bacteriophage T4)	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 KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	7.6	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...				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 (Bacteriophage T4)	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 KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	7.6	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 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.27E+5	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 (Bacteriophage T4)	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 KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.39E+5	n/a	n/a	n/a	n/a	7.6	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 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.72E+5	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 1 (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.93E+5	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 (Bacteriophage T4)	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 KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+6	n/a	n/a	n/a	n/a	7.6	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