Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'candiani' and Initial = 'i'   

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
Aurora kinase A (Homo sapiens (Human))	BDBM12983 (5-Amido-pyrrolopyrazole 9b | CHEMBL385872 | N-{5-[...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C25H28N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,22,32H,11-16H2,1H3,(H2,26,27,28,33)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12982 (5-Amido-pyrrolopyrazole 9a | CHEMBL385266 | N-{5-[...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](F)c1ccccc1 |r| Show InChI InChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12985 (5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...) Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12984 (4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylprop...) Show SMILES C[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12110 (1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 18 | 5-N-...) Show SMILES CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1 Show InChI InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12983 (5-Amido-pyrrolopyrazole 9b | CHEMBL385872 | N-{5-[...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C25H28N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,22,32H,11-16H2,1H3,(H2,26,27,28,33)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12107 (1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 15 | 4-(4...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)Cc1cccs1 Show InChI InChI=1S/C23H26N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12985 (5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...) Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12984 (4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylprop...) Show SMILES C[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12109 (1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 17 | 4-(4...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)Cc1ccccc1 Show InChI InChI=1S/C25H28N6O2/c1-29-11-13-30(14-12-29)20-9-7-19(8-10-20)25(33)26-24-21-16-31(17-22(21)27-28-24)23(32)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H2,26,27,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12982 (5-Amido-pyrrolopyrazole 9a | CHEMBL385266 | N-{5-[...) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](F)c1ccccc1 |r| Show InChI InChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12987 (5-Amido-pyrrolopyrazole 9f | CHEMBL384575 | N-{5-[...) Show SMILES CO[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	354	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12986 (4-(4-methylpiperazin-1-yl)-N-{5-[(2S)-2-phenylprop...) Show SMILES C[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	452	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12987 (5-Amido-pyrrolopyrazole 9f | CHEMBL384575 | N-{5-[...) Show SMILES CO[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM12986 (4-(4-methylpiperazin-1-yl)-N-{5-[(2S)-2-phenylprop...) Show SMILES C[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r| Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+3	n/a	n/a	n/a	n/a	7.5	22
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 49: 7247-51 (2006) Article DOI: 10.1021/jm060897w BindingDB Entry DOI: 10.7270/Q2NS0S4R
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50008936 ((S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-o...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288994 (CHEMBL545578 | N'-((S)-4-Ethyl-4-hydroxy-3,13-diox...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\N=C\N(C)c5ccccc5)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C28H24N4O4/c1-3-28(35)21-13-24-25-17(14-32(24)26(33)20(21)15-36-27(28)34)12-19-22(10-7-11-23(19)30-25)29-16-31(2)18-8-5-4-6-9-18/h4-13,16,35H,3,14-15H2,1-2H3/b29-16+/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291417 ((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\C(N)=O)c4cc3Cn1c2=O Show InChI InChI=1S/C23H19N3O5/c1-2-23(30)16-9-18-20-13(10-26(18)21(28)15(16)11-31-22(23)29)8-14-12(6-7-19(24)27)4-3-5-17(14)25-20/h3-9,30H,2,10-11H2,1H3,(H2,24,27)/b7-6+/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288991 (CHEMBL555409 | N'-((S)-4-Ethyl-4-hydroxy-3,13-diox...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N=C(C)N(C)C)c4cc3Cn1c2=O |r,w:19.19| Show InChI InChI=1S/C24H24N4O4/c1-5-24(31)17-10-20-21-14(11-28(20)22(29)16(17)12-32-23(24)30)9-15-18(25-13(2)27(3)4)7-6-8-19(15)26-21/h6-10,31H,5,11-12H2,1-4H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288989 (CHEMBL540086 | N'-((S)-4,11-Diethyl-4-hydroxy-3,13...) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cccc(\N=C\N(C)C)c12 |r| Show InChI InChI=1S/C25H26N4O4/c1-5-14-15-11-29-20(10-17-16(23(29)30)12-33-24(31)25(17,32)6-2)22(15)27-19-9-7-8-18(21(14)19)26-13-28(3)4/h7-10,13,32H,5-6,11-12H2,1-4H3/b26-13+/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291415 ((S)-4-Ethyl-4-hydroxy-10-vinyl-1,12-dihydro-4H-2-o...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(C=C)c4cc3Cn1c2=O Show InChI InChI=1S/C22H18N2O4/c1-3-12-6-5-7-17-14(12)8-13-10-24-18(19(13)23-17)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h3,5-9,27H,1,4,10-11H2,2H3/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50008936 ((S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-o...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288988 (CHEMBL542775 | N-((S)-4-Ethyl-4-hydroxy-3,13-dioxo...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N=CNC)c4cc3Cn1c2=O |r,w:19.19| Show InChI InChI=1S/C22H20N4O4/c1-3-22(29)15-8-18-19-12(9-26(18)20(27)14(15)10-30-21(22)28)7-13-16(24-11-23-2)5-4-6-17(13)25-19/h4-8,11,29H,3,9-10H2,1-2H3,(H,23,24)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291418 ((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\C(=O)OC)c4cc3Cn1c2=O Show InChI InChI=1S/C24H20N2O6/c1-3-24(30)17-10-19-21-14(11-26(19)22(28)16(17)12-32-23(24)29)9-15-13(7-8-20(27)31-2)5-4-6-18(15)25-21/h4-10,30H,3,11-12H2,1-2H3/b8-7+/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291416 (2-Acetylamino-3-((S)-4-ethyl-4-hydroxy-3,13-dioxo-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CC(NC(C)=O)C(=O)OC)c4cc3Cn1c2=O Show InChI InChI=1S/C26H25N3O7/c1-4-26(34)18-10-21-22-15(11-29(21)23(31)17(18)12-36-25(26)33)8-16-14(6-5-7-19(16)28-22)9-20(24(32)35-3)27-13(2)30/h5-8,10,20,34H,4,9,11-12H2,1-3H3,(H,27,30)/t20?,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288993 (CHEMBL543237 | N'-((S)-4-Ethyl-4-hydroxy-3,13-diox...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\N=C\N(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H22N4O4/c1-4-23(30)16-9-19-20-13(10-27(19)21(28)15(16)11-31-22(23)29)8-14-17(24-12-26(2)3)6-5-7-18(14)25-20/h5-9,12,30H,4,10-11H2,1-3H3/b24-12+/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.92E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288992 (CHEMBL543000 | N-((S)-4-Ethyl-4-hydroxy-3,13-dioxo...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N=CN)c4cc3Cn1c2=O |r,w:20.21| Show InChI InChI=1S/C21H18N4O4/c1-2-21(28)14-7-17-18-11(8-25(17)19(26)13(14)9-29-20(21)27)6-12-15(23-10-22)4-3-5-16(12)24-18/h3-7,10,28H,2,8-9H2,1H3,(H2,22,23)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291412 ((Z)-2-Acetylamino-3-((S)-4-ethyl-4-hydroxy-3,13-di...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C(/NC(C)=O)C(=O)OC)c4cc3Cn1c2=O Show InChI InChI=1S/C26H23N3O7/c1-4-26(34)18-10-21-22-15(11-29(21)23(31)17(18)12-36-25(26)33)8-16-14(6-5-7-19(16)28-22)9-20(24(32)35-3)27-13(2)30/h5-10,34H,4,11-12H2,1-3H3,(H,27,30)/b20-9-/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291410 (3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetr...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CCC(=O)OC)c4cc3Cn1c2=O Show InChI InChI=1S/C24H22N2O6/c1-3-24(30)17-10-19-21-14(11-26(19)22(28)16(17)12-32-23(24)29)9-15-13(7-8-20(27)31-2)5-4-6-18(15)25-21/h4-6,9-10,30H,3,7-8,11-12H2,1-2H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288995 (CHEMBL554038 | N'-((S)-4-Ethyl-4-hydroxy-3,13-diox...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(cc4cc3Cn1c2=O)\N=C\N(C)C |r| Show InChI InChI=1S/C23H22N4O4/c1-4-23(30)17-9-19-20-14(10-27(19)21(28)16(17)11-31-22(23)29)7-13-8-15(24-12-26(2)3)5-6-18(13)25-20/h5-9,12,30H,4,10-11H2,1-3H3/b24-12+/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50288990 ((S)-4-Ethyl-4-hydroxy-10-{[1-morpholin-4-yl-meth-(...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\N=C\N5CCOCC5)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C25H24N4O5/c1-2-25(32)18-11-21-22-15(12-29(21)23(30)17(18)13-34-24(25)31)10-16-19(4-3-5-20(16)27-22)26-14-28-6-8-33-9-7-28/h3-5,10-11,14,32H,2,6-9,12-13H2,1H3/b26-14+/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibition of topoisomerase I.				Bioorg Med Chem Lett 6: 671-674 (1996) Article DOI: 10.1016/0960-894X(96)00083-2 BindingDB Entry DOI: 10.7270/Q2T153MM
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291414 ((S)-4-Ethyl-4-hydroxy-10-phenethyl-1,12-dihydro-4H...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CCc5ccccc5)c4cc3Cn1c2=O Show InChI InChI=1S/C28H24N2O4/c1-2-28(33)22-14-24-25-19(15-30(24)26(31)21(22)16-34-27(28)32)13-20-18(9-6-10-23(20)29-25)12-11-17-7-4-3-5-8-17/h3-10,13-14,33H,2,11-12,15-16H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291411 ((S)-4-Ethyl-4-hydroxy-10-((E)-styryl)-1,12-dihydro...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\c5ccccc5)c4cc3Cn1c2=O Show InChI InChI=1S/C28H22N2O4/c1-2-28(33)22-14-24-25-19(15-30(24)26(31)21(22)16-34-27(28)32)13-20-18(9-6-10-23(20)29-25)12-11-17-7-4-3-5-8-17/h3-14,33H,2,15-16H2,1H3/b12-11+/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair
DNA topoisomerase 1 (Homo sapiens (Human))	BDBM50291413 ((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(\C=C\C(=O)OC)cc4cc3Cn1c2=O Show InChI InChI=1S/C24H20N2O6/c1-3-24(30)17-10-19-21-15(11-26(19)22(28)16(17)12-32-23(24)29)9-14-8-13(4-6-18(14)25-21)5-7-20(27)31-2/h4-10,30H,3,11-12H2,1-2H3/b7-5+/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min				Bioorg Med Chem Lett 7: 847-850 (1997) Article DOI: 10.1016/S0960-894X(97)00105-4 BindingDB Entry DOI: 10.7270/Q2T43T3V
					More data for this Ligand-Target Pair