Identical Ligands in BindingDB

Found 12 hits Enzyme Inhibition Constant Data   

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 topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
deCODE BioStructures Curated by ChEMBL					Assay Description Inhibition of topoisomerase I-DNA complex in trapping assay				J Med Chem 48: 2336-45 (2005) Article DOI: 10.1021/jm049146p BindingDB Entry DOI: 10.7270/Q2CF9QVT
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells				J Med Chem 36: 2689-700 (1993) BindingDB Entry DOI: 10.7270/Q2KP82RH
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Research Institute Curated by ChEMBL					Assay Description Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)				J Med Chem 38: 395-401 (1995) BindingDB Entry DOI: 10.7270/Q2F47N67
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Inc. Curated by ChEMBL					Assay Description In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.				J Med Chem 38: 1106-18 (1995) BindingDB Entry DOI: 10.7270/Q2X067P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research Institute Curated by ChEMBL					Assay Description Average concentration of compound to cause 50% inhibition of topoisomerase-I isolated from calf thymus				J Med Chem 39: 713-9 (1996) Article DOI: 10.1021/jm950507y BindingDB Entry DOI: 10.7270/Q2416W41
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	5.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of DNA topoisomerase 1 in Homo sapiens (human) VACO 241 cells				Citation and Details Article DOI: 10.1007/s00044-009-9233-5 BindingDB Entry DOI: 10.7270/Q27M0BVB
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	5.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of DNA topoisomerase 1 in Homo sapiens (human) HCT116 cells				Citation and Details Article DOI: 10.1007/s00044-009-9233-5 BindingDB Entry DOI: 10.7270/Q27M0BVB
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	9.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of DNA topoisomerase 1 in Homo sapiens (human) SW480 cells				Citation and Details Article DOI: 10.1007/s00044-009-9233-5 BindingDB Entry DOI: 10.7270/Q27M0BVB
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (580/592 = 98%)† (Mus musculus)	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/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	PDB PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Life Science Research Center Curated by ChEMBL					Assay Description Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay				J Med Chem 44: 1594-602 (2001) BindingDB Entry DOI: 10.7270/Q2C828KG
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	71.3	n/a	n/a	n/a	n/a
Dongguk University-Seoul Curated by ChEMBL					Assay Description Inhibition of topoisomerase-1 in human U251 cells assessed as inhibition of HIF-1-mediated hypoxia-induced VEGF expression after 24 hrs by luciferase...				Eur J Med Chem 49: 24-40 (2012) Article DOI: 10.1016/j.ejmech.2012.01.033 BindingDB Entry DOI: 10.7270/Q26D5V4N
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	54	n/a	n/a	n/a	n/a
Dongguk University-Seoul Curated by ChEMBL					Assay Description Inhibition of topoisomerase-1 in human U251 cells assessed as inhibition of hypoxia-induced HIF-1alpha accumulation in nuclear extract after 6 to 24 ...				Eur J Med Chem 49: 24-40 (2012) Article DOI: 10.1016/j.ejmech.2012.01.033 BindingDB Entry DOI: 10.7270/Q26D5V4N
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA topoisomerase 1   (592/592 = 100%)† (Homo sapiens (Human))	BDBM50008935 ((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r| Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	26.5	n/a	n/a	n/a	n/a	n/a
Universita di Salerno Curated by ChEMBL					Assay Description Binding affinity to topoisomerase 1				J Nat Prod 74: 1401-7 (2011) Article DOI: 10.1021/np100935s BindingDB Entry DOI: 10.7270/Q20V8DSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)

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