Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'joyce' and Initial = 'la'   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50169690 (CHEMBL3806137) Show SMILES [H][C@@]12CC[C@@]([H])(CN1C(=O)c1ccon1)N(C2)c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1 |r| Show InChI InChI=1S/C22H28N6O3/c1-22(2,3)13-28-17-7-8-18(23-19(17)25(4)21(28)30)26-11-15-6-5-14(26)12-27(15)20(29)16-9-10-31-24-16/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes				ACS Med Chem Lett 7: 312-7 (2016) Article DOI: 10.1021/acsmedchemlett.5b00459 BindingDB Entry DOI: 10.7270/Q2W95C3K
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240279 (CHEMBL4080553) Show SMILES Fc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240280 (CHEMBL4065038) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240267 (CHEMBL2325014) Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 expressed in HEK293 cells				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240294 (CHEMBL4100134) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncc(Cl)s1 Show InChI InChI=1S/C17H19Cl2FN4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(19)27-16)12(20)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240278 (CHEMBL4062780) Show SMILES CC1(C)CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Mus musculus)	BDBM50240278 (CHEMBL4062780) Show SMILES CC1(C)CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Mus musculus)	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240282 (CHEMBL4090731) Show SMILES CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50024250 (CHEMBL2324000) Show SMILES Cn1nccc1-c1ccccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 expressed in HEK293 cells at -120 mV holding potential measured for 8 sec by patch-clamp method				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240291 (CHEMBL4064700) Show SMILES Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F Show InChI InChI=1S/C18H21ClF2N4O2S2/c1-11-16(21)28-17(23-11)24-29(26,27)15-8-12(19)14(9-13(15)20)22-10-18-4-2-6-25(18)7-3-5-18/h8-9,22H,2-7,10H2,1H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240292 (CHEMBL4092379) Show SMILES Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C18H22ClFN4O2S2/c1-12-10-27-17(22-12)23-28(25,26)16-8-13(19)15(9-14(16)20)21-11-18-4-2-6-24(18)7-3-5-18/h8-10,21H,2-7,11H2,1H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240289 (CHEMBL4102586) Show SMILES Fc1cccc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240290 (CHEMBL4084643) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-7-15(27(24,25)22-16-9-26-11-21-16)13(19)8-14(12)20-10-17-3-1-5-23(17)6-2-4-17/h7-9,11,20,22H,1-6,10H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240281 (CHEMBL4086486) Show SMILES Fc1cc(c(F)cc1NCC12CCCN1CCC2)S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C16H19F2N5O2S2/c17-11-8-14(27(24,25)22-15-20-10-21-26-15)12(18)7-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240287 (CHEMBL4094846) Show SMILES Fc1cc(NCCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C18H22ClFN4O2S2/c19-13-11-16(28(25,26)23-17-22-7-10-27-17)14(20)12-15(13)21-6-5-18-3-1-8-24(18)9-2-4-18/h7,10-12,21H,1-6,8-9H2,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240286 (CHEMBL4065741) Show SMILES Fc1cc(NCC23CCCCN2CCCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C19H24ClFN4O2S2/c20-14-11-17(29(26,27)24-18-22-7-10-28-18)15(21)12-16(14)23-13-19-5-1-3-8-25(19)9-4-2-6-19/h7,10-12,23H,1-6,8-9,13H2,(H,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240293 (CHEMBL4073293) Show SMILES Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 Show InChI InChI=1S/C18H22ClFN4O2S2/c1-12-10-21-17(27-12)23-28(25,26)16-8-13(19)15(9-14(16)20)22-11-18-4-2-6-24(18)7-3-5-18/h8-10,22H,2-7,11H2,1H3,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	142	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240284 (CHEMBL4100911) Show SMILES F[C@H]1CN2CCC[C@@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240283 (CHEMBL4082930) Show SMILES F[C@@H]1CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240288 (CHEMBL4074359) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ccncn1 Show InChI InChI=1S/C18H21ClFN5O2S/c19-13-9-16(28(26,27)24-17-3-6-21-12-23-17)14(20)10-15(13)22-11-18-4-1-7-25(18)8-2-5-18/h3,6,9-10,12,22H,1-2,4-5,7-8,11H2,(H,21,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	215	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50240285 (CHEMBL4087167) Show SMILES Fc1cc(NCC23CCCN2CC(F)(F)C3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H18ClF3N4O2S2/c18-11-6-14(29(26,27)24-15-22-3-5-28-15)12(19)7-13(11)23-9-16-2-1-4-25(16)10-17(20,21)8-16/h3,5-7,23H,1-2,4,8-10H2,(H,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	375	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240279 (CHEMBL4080553) Show SMILES Fc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50240278 (CHEMBL4062780) Show SMILES CC1(C)CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at 5HT2B (unknown origin)				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240283 (CHEMBL4082930) Show SMILES F[C@@H]1CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-12-6-15(28(25,26)23-16-21-3-5-27-16)13(20)7-14(12)22-10-17-2-1-4-24(17)9-11(19)8-17/h3,5-7,11,22H,1-2,4,8-10H2,(H,21,23)/t11-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240280 (CHEMBL4065038) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068005 (CHEMBL3400821) Show SMILES CO[C@@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O |r,wD:2.1,(-1.72,5.11,;-2.94,4.91,;-3.47,3.47,;-2.52,2.26,;-.98,2.47,;-.6,1.02,;.93,.83,;1.87,2.08,;.44,1.53,;.22,3.06,;1.25,3.49,;-.27,3.69,;3.37,1.84,;3.93,.39,;5.46,.15,;6.43,1.35,;7.97,1.1,;8.53,-.34,;10.05,-.58,;10.61,-2.03,;9.64,-3.23,;10.08,-4.38,;8.11,-2.99,;7.56,-1.54,;6.03,-1.3,;-4.92,4.74,;-6.22,3.88,;-5.74,2.44,;-4.27,2.13,;-3.78,.69,;-2.57,.44,;-4.79,-.43,;-6.28,-.12,;-6.74,1.31,;-8.23,1.63,;-8.71,3.07,;-7.71,4.19,;-8.09,5.37,)| Show InChI InChI=1S/C27H28FN5O5/c1-36-27(14-33-21(35)5-3-18-23(33)22(27)17(28)11-29-18)13-26-8-6-25(7-9-26,15-38-26)30-10-16-2-4-19-24(31-16)32-20(34)12-37-19/h2-5,11,30H,6-10,12-15H2,1H3,(H,31,32,34)/t25?,26?,27-/m0/s1	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	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at alpha2A-adrenergic receptor (unknown origin)				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at alpha1D-adrenergic receptor (unknown origin)				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (Homo sapiens (Human))	BDBM50240277 (CHEMBL4061793) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at human alpha2B-adrenergic receptor				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50024250 (CHEMBL2324000) Show SMILES Cn1nccc1-c1ccccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human Nav1.5 expressed in HEK293 cells at -140 mV holding potential measured for 8 secs by patch-clamp method				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068004 (CHEMBL3400820) Show SMILES Fc1cnc2ccc(=O)n3CC(F)(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.69,.87,;-2.62,.24,;-2.62,-1.26,;-1.3,-2.02,;,-1.26,;1.32,-2.02,;2.64,-1.26,;2.64,.24,;3.71,.87,;1.32,1,;.92,2.51,;-1,2.53,;-2.22,2.32,;-.43,3.96,;1.1,4.2,;1.51,2.76,;3.05,2.61,;3.95,3.88,;2.54,3.29,;2.29,4.82,;3.3,5.27,;1.78,5.43,;5.46,3.67,;6.05,2.24,;7.59,2.03,;8.53,3.26,;10.08,3.04,;10.67,1.61,;12.2,1.41,;12.79,-.02,;11.85,-1.24,;12.32,-2.39,;10.31,-1.04,;9.72,.39,;8.19,.59,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H25F2N5O4/c27-16-10-29-17-2-4-20(35)33-13-26(28,21(16)22(17)33)12-25-7-5-24(6-8-25,14-37-25)30-9-15-1-3-18-23(31-15)32-19(34)11-36-18/h1-4,10,30H,5-9,11-14H2,(H,31,32,34)	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	1.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Patch express assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Patch express assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240294 (CHEMBL4100134) Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncc(Cl)s1 Show InChI InChI=1S/C17H19Cl2FN4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(19)27-16)12(20)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068000 (CHEMBL3305167) Show SMILES COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |r| Show InChI InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25?,26?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Patch express assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240289 (CHEMBL4102586) Show SMILES Fc1cccc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068003 (CHEMBL3400819) Show SMILES Fc1cnc2ccc(=O)n3CC(CC45CCC(CC4)(CO5)NCc4ccc5OCC(=O)Nc5n4)c1c23 |(-3.68,.87,;-2.61,.24,;-2.61,-1.26,;-1.3,-2.01,;,-1.26,;1.32,-2.01,;2.63,-1.26,;2.63,.24,;3.7,.87,;1.32,1,;.92,2.5,;-1,2.52,;-2.01,3.68,;-1.51,5.15,;-.04,4.83,;.81,6.12,;.12,7.51,;-.03,5.99,;-1.49,6.48,;-1.41,7.59,;-2.27,6.32,;1.01,8.75,;2.55,8.6,;3.45,9.85,;2.81,11.26,;3.73,12.52,;5.26,12.37,;6.16,13.62,;7.69,13.47,;8.33,12.07,;9.56,11.95,;7.43,10.81,;5.9,10.96,;5,9.71,;-1.3,1,;,.24,)| Show InChI InChI=1S/C26H26FN5O4/c27-17-11-28-18-2-4-21(34)32-12-15(22(17)23(18)32)9-26-7-5-25(6-8-26,14-36-26)29-10-16-1-3-19-24(30-16)31-20(33)13-35-19/h1-4,11,15,29H,5-10,12-14H2,(H,30,31,33)	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	2.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Patch express assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240292 (CHEMBL4092379) Show SMILES Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C18H22ClFN4O2S2/c1-12-10-27-17(22-12)23-28(25,26)16-8-13(19)15(9-14(16)20)21-11-18-4-2-6-24(18)7-3-5-18/h8-10,21H,2-7,11H2,1H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240287 (CHEMBL4094846) Show SMILES Fc1cc(NCCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C18H22ClFN4O2S2/c19-13-11-16(28(25,26)23-17-22-7-10-27-17)14(20)12-15(13)21-6-5-18-3-1-8-24(18)9-2-4-18/h7,10-12,21H,1-6,8-9H2,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240293 (CHEMBL4073293) Show SMILES Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 Show InChI InChI=1S/C18H22ClFN4O2S2/c1-12-10-21-17(27-12)23-28(25,26)16-8-13(19)15(9-14(16)20)22-11-18-4-2-6-24(18)7-3-5-18/h8-10,22H,2-7,11H2,1H3,(H,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068006 (CHEMBL3400822) Show SMILES CO[C@]1(CC23CCC(CC2)(CO3)NCc2ccc3OCC(=O)Nc3n2)Cn2c3c1c(F)cnc3ccc2=O |r,wU:2.1,(-1.72,5.11,;-2.94,4.91,;-3.47,3.47,;-2.52,2.26,;-.98,2.47,;-.6,1.02,;.93,.83,;1.87,2.08,;.44,1.53,;.22,3.06,;1.25,3.49,;-.27,3.69,;3.37,1.84,;3.93,.39,;5.46,.15,;6.43,1.35,;7.97,1.1,;8.53,-.34,;10.05,-.58,;10.61,-2.03,;9.64,-3.23,;10.08,-4.38,;8.11,-2.99,;7.56,-1.54,;6.03,-1.3,;-4.92,4.74,;-6.22,3.88,;-5.74,2.44,;-4.27,2.13,;-3.78,.69,;-2.57,.44,;-4.79,-.43,;-6.28,-.12,;-6.74,1.31,;-8.23,1.63,;-8.71,3.07,;-7.71,4.19,;-8.09,5.37,)| Show InChI InChI=1S/C27H28FN5O5/c1-36-27(14-33-21(35)5-3-18-23(33)22(27)17(28)11-29-18)13-26-8-6-25(7-9-26,15-38-26)30-10-16-2-4-19-24(31-16)32-20(34)12-37-19/h2-5,11,30H,6-10,12-15H2,1H3,(H,31,32,34)/t25?,26?,27-/m1/s1	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	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240267 (CHEMBL2325014) Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human Nav1.5 expressed in HEK293 cells				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50068000 (CHEMBL3305167) Show SMILES COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 |r| Show InChI InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25?,26?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG by MK499 binding assay				Bioorg Med Chem Lett 25: 1831-5 (2015) Article DOI: 10.1016/j.bmcl.2015.03.044 BindingDB Entry DOI: 10.7270/Q2T43VS7
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50240282 (CHEMBL4090731) Show SMILES CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int...				Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB
					More data for this Ligand-Target Pair

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