Compile Data Set for Download or QSAR

Found 305 hits with Last Name = 'abbott' and Initial = 'j'   

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
GTPase KRas (Homo sapiens (Human))	BDBM50607576 (CHEMBL5218642) Show SMILES C[C@H]1CN(C)CCN1c1cc(cc(n1)-c1noc(n1)[C@@]1(C)CCCc2sc(N)c(C#N)c12)N1CCN(CC1)C(=O)C=C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01120 BindingDB Entry DOI: 10.7270/Q2CC14S5
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50607575 (CHEMBL5221087) Show SMILES C[C@@]1(CCCc2sc(N)c(C#N)c12)c1nc(no1)-c1cccc(c1)N1CCN(CC1)C(=O)C=C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01120 BindingDB Entry DOI: 10.7270/Q2CC14S5
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50607574 (CHEMBL5218841) Show SMILES C[C@@]1(CCCc2sc(N)c(C#N)c12)c1nc(no1)-c1cccc(NC(=O)C=C)c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01120 BindingDB Entry DOI: 10.7270/Q2CC14S5
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50514402 (CHEMBL4535757 | US11345701, Compound Amg-510) Show SMILES CC(C)c1nccc(C)c1-n1c2nc(c(F)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:27.31,(31.19,-31.19,;32.52,-31.96,;32.53,-33.49,;33.85,-31.18,;35.18,-31.95,;36.51,-31.17,;36.5,-29.62,;35.16,-28.87,;35.15,-27.33,;33.84,-29.64,;32.51,-28.88,;32.5,-27.35,;33.85,-26.57,;33.84,-25.02,;32.5,-24.25,;32.5,-22.71,;31.17,-25.02,;31.17,-26.57,;29.84,-27.34,;29.84,-28.87,;31.17,-29.64,;29.83,-30.4,;28.51,-26.56,;28.52,-25.02,;27.2,-24.24,;25.86,-25,;25.85,-26.54,;27.19,-27.33,;27.18,-28.87,;24.53,-24.22,;24.54,-22.68,;23.19,-24.98,;21.85,-24.2,;35.17,-24.24,;36.51,-25.01,;36.51,-26.55,;37.84,-24.24,;37.84,-22.69,;36.49,-21.92,;35.16,-22.71,;33.82,-21.94,)| Show InChI InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01120 BindingDB Entry DOI: 10.7270/Q2CC14S5
					More data for this Ligand-Target Pair
GTPase KRas (Homo sapiens (Human))	BDBM50607573 (CHEMBL5219918) Show SMILES C[C@@]1(CCCc2sc(N)c(C#N)c12)c1nc(no1)-c1ccc(NC(=O)C=C)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01120 BindingDB Entry DOI: 10.7270/Q2CC14S5
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505835 (CHEMBL4463643) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cc2ccccc2o1 Show InChI InChI=1S/C19H14N2O3/c1-11(22)21-15-7-6-14-13(8-9-20-18(14)19(15)23)17-10-12-4-2-3-5-16(12)24-17/h2-10,23H,1H3,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50014757 ((4-Chloro-phenyl)-(2-chloro-phenyl)-pyridin-3-yl-m...) Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl Show InChI InChI=1S/C18H13Cl2NO/c19-15-9-7-13(8-10-15)18(22,14-4-3-11-21-12-14)16-5-1-2-6-17(16)20/h1-12,22H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505828 (CHEMBL4527023) Show SMILES Oc1ccc(F)cc1-c1ccnc2c(O)c(NC(=O)CCN3CCOCC3)ccc12 Show InChI InChI=1S/C22H22FN3O4/c23-14-1-4-19(27)17(13-14)15-5-7-24-21-16(15)2-3-18(22(21)29)25-20(28)6-8-26-9-11-30-12-10-26/h1-5,7,13,27,29H,6,8-12H2,(H,25,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505828 (CHEMBL4527023) Show SMILES Oc1ccc(F)cc1-c1ccnc2c(O)c(NC(=O)CCN3CCOCC3)ccc12 Show InChI InChI=1S/C22H22FN3O4/c23-14-1-4-19(27)17(13-14)15-5-7-24-21-16(15)2-3-18(22(21)29)25-20(28)6-8-26-9-11-30-12-10-26/h1-5,7,13,27,29H,6,8-12H2,(H,25,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505826 (CHEMBL4552030) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H13F3N2O2/c1-10(24)23-15-7-6-14-13(8-9-22-16(14)17(15)25)11-2-4-12(5-3-11)18(19,20)21/h2-9,25H,1H3,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485474 (CHEMBL1862838 | DNDI1322027) Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)cc1F Show InChI InChI=1S/C18H12Cl2FNO/c19-14-5-3-12(4-6-14)18(23,13-2-1-9-22-11-13)16-8-7-15(20)10-17(16)21/h1-11,23H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505835 (CHEMBL4463643) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cc2ccccc2o1 Show InChI InChI=1S/C19H14N2O3/c1-11(22)21-15-7-6-14-13(8-9-20-18(14)19(15)23)17-10-12-4-2-3-5-16(12)24-17/h2-10,23H,1H3,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485473 (CHEMBL1863499 | DNDI1336037) Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1cccnc1)c1ccc(Cl)cc1F Show InChI InChI=1S/C21H19ClFNO2/c1-14(2)26-18-8-5-15(6-9-18)21(25,16-4-3-11-24-13-16)19-10-7-17(22)12-20(19)23/h3-14,25H,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505831 (CHEMBL4454056) Show SMILES Oc1c(NC(=O)CN2CCOCC2)ccc2c(ccnc12)-c1cc2ccccc2o1 Show InChI InChI=1S/C23H21N3O4/c27-21(14-26-9-11-29-12-10-26)25-18-6-5-17-16(7-8-24-22(17)23(18)28)20-13-15-3-1-2-4-19(15)30-20/h1-8,13,28H,9-12,14H2,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505821 (CHEMBL4457343) Show SMILES COc1cc(NC(C)=O)c(O)c2nccc(-c3ccccc3NC(=O)c3ccccc3)c12 Show InChI InChI=1S/C25H21N3O4/c1-15(29)27-20-14-21(32-2)22-18(12-13-26-23(22)24(20)30)17-10-6-7-11-19(17)28-25(31)16-8-4-3-5-9-16/h3-14,30H,1-2H3,(H,27,29)(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505822 (CHEMBL4514715) Show SMILES CC(C)(C)C(=O)Nc1ccc2c(ccnc2c1O)-c1ccccc1 Show InChI InChI=1S/C20H20N2O2/c1-20(2,3)19(24)22-16-10-9-15-14(13-7-5-4-6-8-13)11-12-21-17(15)18(16)23/h4-12,23H,1-3H3,(H,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485471 (CHEMBL1863383 | DNDI1335912) Show SMILES OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(Cl)cc1F Show InChI InChI=1S/C19H12ClF4NO/c20-15-7-8-16(17(21)10-15)18(26,14-2-1-9-25-11-14)12-3-5-13(6-4-12)19(22,23)24/h1-11,26H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485466 (CHEMBL1863004 | DNDI1335913) Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1ccc(cc1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C22H20F3NO2/c1-15(2)28-20-11-9-17(10-12-20)21(27,19-4-3-13-26-14-19)16-5-7-18(8-6-16)22(23,24)25/h3-15,27H,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505823 (CHEMBL4584155) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1ccoc1 Show InChI InChI=1S/C15H12N2O3/c1-9(18)17-13-3-2-12-11(10-5-7-20-8-10)4-6-16-14(12)15(13)19/h2-8,19H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485476 (CHEMBL1863160 | DNDI1294211) Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1ccc(Cl)cc1)c1cccnc1 Show InChI InChI=1S/C21H20ClNO2/c1-15(2)25-20-11-7-17(8-12-20)21(24,18-4-3-13-23-14-18)16-5-9-19(22)10-6-16/h3-15,24H,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505832 (CHEMBL4462930) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc2c(O)c(NC(C)=O)ccc12 Show InChI InChI=1S/C19H17N3O3/c1-11(23)21-14-5-3-13(4-6-14)15-9-10-20-18-16(15)7-8-17(19(18)25)22-12(2)24/h3-10,25H,1-2H3,(H,21,23)(H,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505832 (CHEMBL4462930) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc2c(O)c(NC(C)=O)ccc12 Show InChI InChI=1S/C19H17N3O3/c1-11(23)21-14-5-3-13(4-6-14)15-9-10-20-18-16(15)7-8-17(19(18)25)22-12(2)24/h3-10,25H,1-2H3,(H,21,23)(H,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505833 (CHEMBL4564777) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cccs1 Show InChI InChI=1S/C15H12N2O2S/c1-9(18)17-12-5-4-11-10(13-3-2-8-20-13)6-7-16-14(11)15(12)19/h2-8,19H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505821 (CHEMBL4457343) Show SMILES COc1cc(NC(C)=O)c(O)c2nccc(-c3ccccc3NC(=O)c3ccccc3)c12 Show InChI InChI=1S/C25H21N3O4/c1-15(29)27-20-14-21(32-2)22-18(12-13-26-23(22)24(20)30)17-10-6-7-11-19(17)28-25(31)16-8-4-3-5-9-16/h3-14,30H,1-2H3,(H,27,29)(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505824 (CHEMBL4476462) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cc(F)ccc1O Show InChI InChI=1S/C17H13FN2O3/c1-9(21)20-14-4-3-12-11(6-7-19-16(12)17(14)23)13-8-10(18)2-5-15(13)22/h2-8,22-23H,1H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505830 (CHEMBL4474912) Show SMILES Oc1c(NC(=O)CCN2CCOCC2)ccc2c(ccnc12)-c1cc2ccccc2o1 Show InChI InChI=1S/C24H23N3O4/c28-22(8-10-27-11-13-30-14-12-27)26-19-6-5-18-17(7-9-25-23(18)24(19)29)21-15-16-3-1-2-4-20(16)31-21/h1-7,9,15,29H,8,10-14H2,(H,26,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485475 (CHEMBL1863146 | DNDI1336031) Show SMILES NC(=O)c1cccc(c1)C(O)(c1ccc(Cl)cc1)c1cccnc1 Show InChI InChI=1S/C19H15ClN2O2/c20-17-8-6-14(7-9-17)19(24,16-5-2-10-22-12-16)15-4-1-3-13(11-15)18(21)23/h1-12,24H,(H2,21,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM50444660 (CHEMBL3098662) Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(F)cc2)-[#6](-[#8])=O)cc1-[#8]-[#6]-[#6] |r| Show InChI InChI=1S/C37H53FN8O9/c1-5-54-29-14-11-23(18-30(29)55-6-2)19-32(48)43-25(8-7-15-42-37(40)41)33(49)44-26(16-21(3)4)34(50)45-27(20-31(39)47)35(51)46-28(36(52)53)17-22-9-12-24(38)13-10-22/h9-14,18,21,25-28H,5-8,15-17,19-20H2,1-4H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51)(H,52,53)(H4,40,41,42)/t25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescenc...				Bioorg Med Chem 22: 616-22 (2013) Article DOI: 10.1016/j.bmc.2013.10.039 BindingDB Entry DOI: 10.7270/Q2416ZHS
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505825 (CHEMBL4559962) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C18H13F3N2O2/c1-10(24)23-15-6-5-14-13(7-8-22-16(14)17(15)25)11-3-2-4-12(9-11)18(19,20)21/h2-9,25H,1H3,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485468 (CHEMBL1863039 | DNDI1467766) Show SMILES NC(=O)c1cccc(c1)C(O)(c1cccnc1)c1ccc(Cl)cc1F Show InChI InChI=1S/C19H14ClFN2O2/c20-15-6-7-16(17(21)10-15)19(25,14-5-2-8-23-11-14)13-4-1-3-12(9-13)18(22)24/h1-11,25H,(H2,22,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50495154 (CHEMBL3104490) Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1 Show InChI InChI=1S/C24H24ClN3O3S/c1-32(30,31)22-10-8-21(9-11-22)27-13-15-28(16-14-27)24(29)23(19-3-2-12-26-17-19)18-4-6-20(25)7-5-18/h2-12,17,23H,13-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505830 (CHEMBL4474912) Show SMILES Oc1c(NC(=O)CCN2CCOCC2)ccc2c(ccnc12)-c1cc2ccccc2o1 Show InChI InChI=1S/C24H23N3O4/c28-22(8-10-27-11-13-30-14-12-27)26-19-6-5-18-17(7-9-25-23(18)24(19)29)21-15-16-3-1-2-4-20(16)31-21/h1-7,9,15,29H,8,10-14H2,(H,26,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485467 (CHEMBL1863325 | DNDI1574842) Show SMILES OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(cc1F)C#N Show InChI InChI=1S/C20H12F4N2O/c21-18-10-13(11-25)3-8-17(18)19(27,16-2-1-9-26-12-16)14-4-6-15(7-5-14)20(22,23)24/h1-10,12,27H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485470 (CHEMBL1863007 | DNDI1342987) Show SMILES CC(C)Oc1ncc(cn1)C(O)(c1cccnc1)c1ccc(Cl)cc1F Show InChI InChI=1S/C19H17ClFN3O2/c1-12(2)26-18-23-10-14(11-24-18)19(25,13-4-3-7-22-9-13)16-6-5-15(20)8-17(16)21/h3-12,25H,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505822 (CHEMBL4514715) Show SMILES CC(C)(C)C(=O)Nc1ccc2c(ccnc2c1O)-c1ccccc1 Show InChI InChI=1S/C20H20N2O2/c1-20(2,3)19(24)22-16-10-9-15-14(13-7-5-4-6-8-13)11-12-21-17(15)18(16)23/h4-12,23H,1-3H3,(H,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485469 (CHEMBL1863183 | DNDI1268111) Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1 Show InChI InChI=1S/C16H12ClN3O/c17-15-5-3-12(4-6-15)16(21,13-2-1-7-18-8-13)14-9-19-11-20-10-14/h1-11,21H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505833 (CHEMBL4564777) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cccs1 Show InChI InChI=1S/C15H12N2O2S/c1-9(18)17-12-5-4-11-10(13-3-2-8-20-13)6-7-16-14(11)15(12)19/h2-8,19H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505829 (CHEMBL4547004) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1ccsc1 Show InChI InChI=1S/C15H12N2O2S/c1-9(18)17-13-3-2-12-11(10-5-7-20-8-10)4-6-16-14(12)15(13)19/h2-8,19H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505831 (CHEMBL4454056) Show SMILES Oc1c(NC(=O)CN2CCOCC2)ccc2c(ccnc12)-c1cc2ccccc2o1 Show InChI InChI=1S/C23H21N3O4/c27-21(14-26-9-11-29-12-10-26)25-18-6-5-17-16(7-8-24-22(17)23(18)28)20-13-15-3-1-2-4-19(15)30-20/h1-8,13,28H,9-12,14H2,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50444660 (CHEMBL3098662) Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(F)cc2)-[#6](-[#8])=O)cc1-[#8]-[#6]-[#6] |r| Show InChI InChI=1S/C37H53FN8O9/c1-5-54-29-14-11-23(18-30(29)55-6-2)19-32(48)43-25(8-7-15-42-37(40)41)33(49)44-26(16-21(3)4)34(50)45-27(20-31(39)47)35(51)46-28(36(52)53)17-22-9-12-24(38)13-10-22/h9-14,18,21,25-28H,5-8,15-17,19-20H2,1-4H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H,46,51)(H,52,53)(H4,40,41,42)/t25-,26-,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence pola...				Bioorg Med Chem 22: 616-22 (2013) Article DOI: 10.1016/j.bmc.2013.10.039 BindingDB Entry DOI: 10.7270/Q2416ZHS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50495150 (CHEMBL3104537) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccccc1C#N)c1cccnc1 Show InChI InChI=1S/C24H21F3N4/c25-24(26,27)19-7-9-20(10-8-19)31(22-5-3-13-29-17-22)21-11-14-30(15-12-21)23-6-2-1-4-18(23)16-28/h1-10,13,17,21H,11-12,14-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505824 (CHEMBL4476462) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cc(F)ccc1O Show InChI InChI=1S/C17H13FN2O3/c1-9(21)20-14-4-3-12-11(6-7-19-16(12)17(14)23)13-8-10(18)2-5-15(13)22/h2-8,22-23H,1H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50495148 (CHEMBL3104479) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cncnc1 Show InChI InChI=1S/C22H19F6N5/c23-21(24,25)15-1-4-17(5-2-15)33(19-12-29-14-30-13-19)18-7-9-32(10-8-18)20-6-3-16(11-31-20)22(26,27)28/h1-6,11-14,18H,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505823 (CHEMBL4584155) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1ccoc1 Show InChI InChI=1S/C15H12N2O3/c1-9(18)17-13-3-2-12-11(10-5-7-20-8-10)4-6-16-14(12)15(13)19/h2-8,19H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50495146 (CHEMBL3104488) Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1 Show InChI InChI=1S/C23H20ClF3N4O/c24-19-6-3-16(4-7-19)21(17-2-1-9-28-14-17)22(32)31-12-10-30(11-13-31)20-8-5-18(15-29-20)23(25,26)27/h1-9,14-15,21H,10-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50485472 (CHEMBL1863379 | DNDI1330083) Show SMILES OC(c1ccc(cc1)C#N)(c1ccc(cc1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C20H13F3N2O/c21-20(22,23)17-9-7-16(8-10-17)19(26,18-2-1-11-25-13-18)15-5-3-14(12-24)4-6-15/h1-11,13,26H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4/5 in human liver microsomes				J Med Chem 55: 4189-204 (2012) Article DOI: 10.1021/jm2015809 BindingDB Entry DOI: 10.7270/Q2TX3J6T
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505834 (CHEMBL4467606) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cccc(F)c1 Show InChI InChI=1S/C17H13FN2O2/c1-10(21)20-15-6-5-14-13(7-8-19-16(14)17(15)22)11-3-2-4-12(18)9-11/h2-9,22H,1H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50505827 (CHEMBL4575568) Show SMILES CC(=O)Nc1ccc2c(ccnc2c1O)-c1cc(ccc1O)C(F)(F)F Show InChI InChI=1S/C18H13F3N2O3/c1-9(24)23-14-4-3-12-11(6-7-22-16(12)17(14)26)13-8-10(18(19,20)21)2-5-15(13)25/h2-8,25-26H,1H3,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP additio...				J Med Chem 62: 10182-10203 (2019) Article DOI: 10.1021/acs.jmedchem.9b01065 BindingDB Entry DOI: 10.7270/Q2251NGG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50495149 (CHEMBL3104478) Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCC(CC1)N(c1ccc(cc1)C#N)c1cccnc1 Show InChI InChI=1S/C24H24N4O2S/c1-31(29,30)24-10-8-20(9-11-24)27-15-12-22(13-16-27)28(23-3-2-14-26-18-23)21-6-4-19(17-25)5-7-21/h2-11,14,18,22H,12-13,15-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM213823 (EPL-BS1246 (UDO)) Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r| Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair

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