Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50046629   

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))	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))	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))	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 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))	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))	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