Compile Data Set for Download or QSAR
Found 28 Enz. Inhib. hit(s) with all data for entry = 50007406
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50431467(CHEMBL2348305)
Show SMILES N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Show InChI InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1
Affinity DataIC50: 1.00E+3nMAssay Description:Inhibition of human DNA ligase 1More data for this Ligand-Target Pair
TargetDNA ligase 4(Homo sapiens)
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509110(CHEMBL4458668)
Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1
Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+
Affinity DataIC50: 5.00E+3nMAssay Description:Competitive inhibition of human DNA ligase 4 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509110(CHEMBL4458668)
Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1
Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+
Affinity DataIC50: 5.00E+3nMAssay Description:Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 3(Homo sapiens)
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509110(CHEMBL4458668)
Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1
Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+
Affinity DataIC50: 9.00E+3nMAssay Description:Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509109(CHEMBL4461698)
Show SMILES Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br
Show InChI InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+
Affinity DataIC50: 1.00E+4nMAssay Description:Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 3(Homo sapiens)
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509109(CHEMBL4461698)
Show SMILES Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br
Show InChI InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+
Affinity DataIC50: 1.00E+4nMAssay Description:Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509111(CHEMBL4468667)
Show SMILES Oc1ccc(\C=N\Nc2cn[nH]c(=O)c2Cl)cc1[N+]([O-])=O
Show InChI InChI=1S/C11H8ClN5O4/c12-10-7(5-14-16-11(10)19)15-13-4-6-1-2-9(18)8(3-6)17(20)21/h1-5,18H,(H2,15,16,19)/b13-4+
Affinity DataIC50: 1.20E+4nMAssay Description:Uncompetitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509117(CHEMBL4554752)
Show SMILES Clc1c(N\N=C2/C(=O)Nc3ccccc23)cn[nH]c1=O
Show InChI InChI=1S/C12H8ClN5O2/c13-9-8(5-14-18-11(9)19)16-17-10-6-3-1-2-4-7(6)15-12(10)20/h1-5H,(H,15,17,20)(H2,16,18,19)
Affinity DataIC50: 1.39E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509115(CHEMBL4556388)
Show SMILES Clc1ccc2NC(=O)\C(=N/Nc3cn[nH]c(=O)c3Cl)c2c1
Show InChI InChI=1S/C12H7Cl2N5O2/c13-5-1-2-7-6(3-5)10(12(21)16-7)18-17-8-4-15-19-11(20)9(8)14/h1-4H,(H,16,18,21)(H2,17,19,20)
Affinity DataIC50: 1.41E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509114(CHEMBL4453581)
Show SMILES Cc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2ccccc12
Show InChI InChI=1S/C19H14ClN5O2/c1-11-6-8-12(9-7-11)25-15-5-3-2-4-13(15)17(19(25)27)23-22-14-10-21-24-18(26)16(14)20/h2-10H,1H3,(H2,22,24,26)/b23-17-
Affinity DataIC50: 1.41E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509119(CHEMBL4532660)
Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc12
Show InChI InChI=1S/C18H10Cl3N5O2/c19-9-1-4-11(5-2-9)26-14-6-3-10(20)7-12(14)16(18(26)28)24-23-13-8-22-25-17(27)15(13)21/h1-8H,(H2,23,25,27)/b24-16-
Affinity DataIC50: 1.41E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509108(CHEMBL4440472)
Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Br)ccc12
Show InChI InChI=1S/C18H10BrCl2N5O2/c19-9-1-6-14-12(7-9)16(24-23-13-8-22-25-17(27)15(13)21)18(28)26(14)11-4-2-10(20)3-5-11/h1-8H,(H2,23,25,27)/b24-16-
Affinity DataIC50: 1.55E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509118(CHEMBL4577708)
Show SMILES Clc1ccc2NC(c3cccn3C(=O)c2c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H11Cl3N2O/c19-11-4-6-15-12(9-11)18(24)23-7-1-2-16(23)17(22-15)10-3-5-13(20)14(21)8-10/h1-9,17,22H
Affinity DataIC50: 1.58E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509116((+/-)-Protolichesterinic acid)
Show SMILES CCCCCCCCCCCCCC1OC(=O)C(=C)C1C(O)=O
Show InChI InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)
Affinity DataIC50: 1.84E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509120(CHEMBL4464745)
Show SMILES Fc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc12
Show InChI InChI=1S/C18H10Cl2FN5O2/c19-9-1-6-14-12(7-9)16(24-23-13-8-22-25-17(27)15(13)20)18(28)26(14)11-4-2-10(21)3-5-11/h1-8H,(H2,23,25,27)/b24-16-
Affinity DataIC50: 2.11E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509112(CHEMBL4456837)
Show SMILES Clc1ccc2NC(c3cccn3C(=O)c2c1)c1ccc(Br)cc1
Show InChI InChI=1S/C18H12BrClN2O/c19-12-5-3-11(4-6-12)17-16-2-1-9-22(16)18(23)14-10-13(20)7-8-15(14)21-17/h1-10,17,21H
Affinity DataIC50: 2.31E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrateMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50478514(Fagaronine | Fagaronine Chloride)
Show SMILES [Cl-].COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O
Show InChI InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1
Affinity DataIC50: 2.59E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509113(CHEMBL4465196)
Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2ccccc12
Show InChI InChI=1S/C18H11Cl2N5O2/c19-10-5-7-11(8-6-10)25-14-4-2-1-3-12(14)16(18(25)27)23-22-13-9-21-24-17(26)15(13)20/h1-9H,(H2,22,24,26)/b23-16-
Affinity DataIC50: 2.65E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509122(CHEMBL4541795)
Show SMILES Clc1c(N\N=C2/C(=O)N(c3ccc(Br)cc23)c2ccccc2)cn[nH]c1=O
Show InChI InChI=1S/C18H11BrClN5O2/c19-10-6-7-14-12(8-10)16(18(27)25(14)11-4-2-1-3-5-11)23-22-13-9-21-24-17(26)15(13)20/h1-9H,(H2,22,24,26)/b23-16-
Affinity DataIC50: 3.64E+4nMAssay Description:Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50017566(CHEBI:7578 | NITIDINE)
Show SMILES COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1
Affinity DataIC50: 7.17E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM15236(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
Affinity DataIC50: 8.79E+4nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50346601(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Affinity DataIC50: 1.86E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50509121(CHEMBL4586295)
Show SMILES [Cl-].COc1ccc2c(c1)c(OC)[n+](C)c1c3cc4OCOc4cc3ccc21
Show InChI InChI=1S/C21H18NO4.ClH/c1-22-20-15(14-7-5-13(23-2)9-17(14)21(22)24-3)6-4-12-8-18-19(10-16(12)20)26-11-25-18;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
Affinity DataIC50: 1.95E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50478515(Aleuritolic Acid | CHEBI:73107 | Maprounic Acid)
Show SMILES CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1
Affinity DataIC50: 2.08E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM26658(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Affinity DataIC50: 2.24E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50148911((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Affinity DataIC50: 2.62E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM50480323(CHEBI:5188 | Fulvoplumierin)
Show SMILES COC(=O)c1coc(=O)c2\C(=C\C=C\C)C=Cc12
Show InChI InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
Affinity DataIC50: 3.56E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetDNA ligase 1(Homo sapiens (Human))
University of Allahabad

Curated by ChEMBL
LigandPNGBDBM25525(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11...)
Show SMILES C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12
Show InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Affinity DataIC50: 3.82E+5nMAssay Description:Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assayMore data for this Ligand-Target Pair