Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'wiesner' and Initial = 'l'   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030835 (CHEMBL3355638) Show SMILES CS(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(=O)(=O)C1CC1 Show InChI InChI=1S/C22H19N3O3S2/c1-29(26)17-7-5-15(6-8-17)21-14-23-22-12-11-20(24-25(21)22)16-3-2-4-19(13-16)30(27,28)18-9-10-18/h2-8,11-14,18H,9-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030836 (CHEMBL3355639) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(=O)(=O)C1CC1 Show InChI InChI=1S/C22H19N3O4S2/c1-30(26,27)17-7-5-15(6-8-17)21-14-23-22-12-11-20(24-25(21)22)16-3-2-4-19(13-16)31(28,29)18-9-10-18/h2-8,11-14,18H,9-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by automated patch clamp method				J Med Chem 60: 10245-10256 (2017) Article DOI: 10.1021/acs.jmedchem.7b01537 BindingDB Entry DOI: 10.7270/Q2JQ13F8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122024 (CHEMBL3617454) Show SMILES Nc1nc(NC2CCOCC2)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H17F3N4OS/c19-18(20,21)11-3-1-10(2-4-11)14-9-13-15(27-14)16(25-17(22)24-13)23-12-5-7-26-8-6-12/h1-4,9,12H,5-8H2,(H3,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50246845 (CHEMBL4099387) Show SMILES CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C24H23ClN4/c1-29(17-21-8-4-5-12-26-21)16-19-7-3-2-6-18(19)15-28-23-11-13-27-24-14-20(25)9-10-22(23)24/h2-14H,15-17H2,1H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by automated patch clamp method				J Med Chem 60: 10245-10256 (2017) Article DOI: 10.1021/acs.jmedchem.7b01537 BindingDB Entry DOI: 10.7270/Q2JQ13F8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50246845 (CHEMBL4099387) Show SMILES CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C24H23ClN4/c1-29(17-21-8-4-5-12-26-21)16-19-7-3-2-6-18(19)15-28-23-11-13-27-24-14-20(25)9-10-22(23)24/h2-14H,15-17H2,1H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	871	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by automated patch clamp method				J Med Chem 60: 10245-10256 (2017) Article DOI: 10.1021/acs.jmedchem.7b01537 BindingDB Entry DOI: 10.7270/Q2JQ13F8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122022 (CHEMBL3617353) Show SMILES Nc1nc(NC2CCNCC2)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H18F3N5S/c19-18(20,21)11-3-1-10(2-4-11)14-9-13-15(27-14)16(26-17(22)25-13)24-12-5-7-23-8-6-12/h1-4,9,12,23H,5-8H2,(H3,22,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122020 (CHEMBL3617330) Show SMILES CNc1nc(NCCN2CCNCC2)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C20H23F3N6S/c1-24-19-27-15-12-16(13-2-4-14(5-3-13)20(21,22)23)30-17(15)18(28-19)26-8-11-29-9-6-25-7-10-29/h2-5,12,25H,6-11H2,1H3,(H2,24,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50496040 (CHEMBL3120287) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C22H30N6OS/c1-23-22-25-18-15-19(30-20(18)21(26-22)24-9-4-10-27(2)3)16-5-7-17(8-6-16)28-11-13-29-14-12-28/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50496036 (CHEMBL3120293) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc2nonc2c1 Show InChI InChI=1S/C18H21N7OS/c1-19-18-21-14-10-15(11-5-6-12-13(9-11)24-26-23-12)27-16(14)17(22-18)20-7-4-8-25(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122023 (CHEMBL3617452) Show SMILES Nc1nc(NC2CCNC2)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H16F3N5S/c18-17(19,20)10-3-1-9(2-4-10)13-7-12-14(26-13)15(25-16(21)24-12)23-11-5-6-22-8-11/h1-4,7,11,22H,5-6,8H2,(H3,21,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122019 (CHEMBL3120274) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C19H22F3N5S/c1-23-18-25-14-11-15(12-5-7-13(8-6-12)19(20,21)22)28-16(14)17(26-18)24-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122019 (CHEMBL3120274) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C19H22F3N5S/c1-23-18-25-14-11-15(12-5-7-13(8-6-12)19(20,21)22)28-16(14)17(26-18)24-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50496037 (CHEMBL3120280) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C19H22F3N5OS/c1-23-18-25-14-11-15(12-5-7-13(8-6-12)28-19(20,21)22)29-16(14)17(26-18)24-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030837 (CHEMBL3355624) Show SMILES CS(=O)c1cccc(c1)-c1ccc2ncc(-c3ccc(cc3)S(C)(=O)=O)n2n1 Show InChI InChI=1S/C20H17N3O3S2/c1-27(24)16-5-3-4-15(12-16)18-10-11-20-21-13-19(23(20)22-18)14-6-8-17(9-7-14)28(2,25)26/h3-13H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030832 (CHEMBL3355629) Show SMILES CS(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(C)(=O)=O Show InChI InChI=1S/C20H17N3O3S2/c1-27(24)16-8-6-14(7-9-16)19-13-21-20-11-10-18(22-23(19)20)15-4-3-5-17(12-15)28(2,25)26/h3-13H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122025 (CHEMBL3617456) Show SMILES NC1CCN(CC1)c1nc(N)nc2cc(sc12)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H18F3N5S/c19-18(20,21)11-3-1-10(2-4-11)14-9-13-15(27-14)16(25-17(23)24-13)26-7-5-12(22)6-8-26/h1-4,9,12H,5-8,22H2,(H2,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50496039 (CHEMBL3120281) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccc(OC)nc1 Show InChI InChI=1S/C18H24N6OS/c1-19-18-22-13-10-14(12-6-7-15(25-4)21-11-12)26-16(13)17(23-18)20-8-5-9-24(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50496038 (CHEMBL3120265) Show SMILES CNc1nc(NCCCN(C)C)c2sc(cc2n1)-c1ccccc1 Show InChI InChI=1S/C18H23N5S/c1-19-18-21-14-12-15(13-8-5-4-6-9-13)24-16(14)17(22-18)20-10-7-11-23(2)3/h4-6,8-9,12H,7,10-11H2,1-3H3,(H2,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Binding affinity to full length human ERG expressed in CHO cells after 6 to 7 mins by IonWorks assay				J Med Chem 57: 1014-22 (2014) Article DOI: 10.1021/jm401760c BindingDB Entry DOI: 10.7270/Q2NG4TMV
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.88E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030833 (CHEMBL3355633) Show SMILES C[S+]([O-])c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)[S+](C)[O-] Show InChI InChI=1S/C20H17N3O2S2/c1-26(24)16-8-6-14(7-9-16)19-13-21-20-11-10-18(22-23(19)20)15-4-3-5-17(12-15)27(2)25/h3-13H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50444547 (CHEMBL3099819) Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030838 (CHEMBL3355630) Show SMILES CS(=O)(=O)c1cccc(c1)-c1ccc2ncc(-c3ccc(cc3)C(=O)N3CCC(O)C3)n2n1 Show InChI InChI=1S/C24H22N4O4S/c1-33(31,32)20-4-2-3-18(13-20)21-9-10-23-25-14-22(28(23)26-21)16-5-7-17(8-6-16)24(30)27-12-11-19(29)15-27/h2-10,13-14,19,29H,11-12,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50122021 (CHEMBL3617334) Show SMILES CNc1nc(NCC(F)(F)F)c2sc(cc2n1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C16H12F6N4S/c1-23-14-25-10-6-11(8-2-4-9(5-3-8)16(20,21)22)27-12(10)13(26-14)24-7-15(17,18)19/h2-6H,7H2,1H3,(H2,23,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by patch clamp electrophysiology assay				J Med Chem 58: 7572-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b01156 BindingDB Entry DOI: 10.7270/Q2RV0QHG
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030831 (CHEMBL3355626) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1cccc(c1)S(=O)(=O)CCCN Show InChI InChI=1S/C22H22N4O4S2/c1-31(27,28)18-8-6-16(7-9-18)21-15-24-22-11-10-20(25-26(21)22)17-4-2-5-19(14-17)32(29,30)13-3-12-23/h2,4-11,14-15H,3,12-13,23H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50030834 (CHEMBL3355636) Show SMILES O=S(=O)(C1CC1)c1cccc(c1)-c1ccc2ncc(-c3ccc(cc3)-c3nnn[nH]3)n2n1 Show InChI InChI=1S/C22H17N7O2S/c30-32(31,17-8-9-17)18-3-1-2-16(12-18)19-10-11-21-23-13-20(29(21)26-19)14-4-6-15(7-5-14)22-24-27-28-25-22/h1-7,10-13,17H,8-9H2,(H,24,25,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of human ERG channel by patch clamp technique				J Med Chem 57: 8839-48 (2014) Article DOI: 10.1021/jm500887k BindingDB Entry DOI: 10.7270/Q2ZP47Q1
					More data for this Ligand-Target Pair