Compile Data Set for Download or QSAR

Found 122 hits with Last Name = 'majercak' 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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018507 (CHEMBL3290657) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006222 ((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13| Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018501 (CHEMBL3290650) Show SMILES Nc1nccn2c(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H14N4O2/c12-10-11-14-5-7(15(11)4-3-13-10)6-1-2-8(16)9(6)17/h3-6,8-9,16-17H,1-2H2,(H2,12,13)/t6-,8+,9-/m0/s1	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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006218 ((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018508 (CHEMBL3290658) Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1	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	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018533 (CHEMBL3290668) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C(F)C[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H12F2N4O2/c12-4-1-6(18)10(19)9(4)17-3-16-7-8(17)5(13)2-15-11(7)14/h2-4,6,9-10,18-19H,1H2,(H2,14,15)/t4?,6-,9-,10-/m1/s1	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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018514 (CHEMBL3290663) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13FN4O3/c12-4-2-14-11(13)7-8(4)16(3-15-7)5-1-6(17)10(19)9(5)18/h2-3,5-6,9-10,17-19H,1H2,(H2,13,14)/t5-,6+,9+,10-/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	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006222 ((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13| Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Mus musculus)	BDBM50242510 (CHEMBL4095146) Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1 |r| Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated mouse Nav1.7alpha incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells measured after 5 to 10 mins post compound washout by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018508 (CHEMBL3290658) Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1	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	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50242509 (CHEMBL4068937) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018514 (CHEMBL3290663) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13FN4O3/c12-4-2-14-11(13)7-8(4)16(3-15-7)5-1-6(17)10(19)9(5)18/h2-3,5-6,9-10,17-19H,1H2,(H2,13,14)/t5-,6+,9+,10-/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	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018529 (CHEMBL3290665) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |r,c:14| Show InChI InChI=1S/C11H11FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h1-4,6-7,10,17-18H,(H2,13,14)/t6-,7-,10+/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	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Sodium channel protein type 2 subunit alpha (Homo sapiens (Human))	BDBM50242509 (CHEMBL4068937) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of Nav1.2 (unknown origin)				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Mus musculus)	BDBM50242509 (CHEMBL4068937) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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))	BDBM50242509 (CHEMBL4068937) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of NaV1.7 channel in human DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018509 (CHEMBL3290659) Show SMILES Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12 |r| Show InChI InChI=1S/C12H16N4O2/c1-6-4-14-12(13)9-10(6)16(5-15-9)7-2-3-8(17)11(7)18/h4-5,7-8,11,17-18H,2-3H2,1H3,(H2,13,14)/t7-,8-,11+/m1/s1	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	36	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50242510 (CHEMBL4095146) Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1 |r| Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018507 (CHEMBL3290657) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/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	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018512 (CHEMBL3290662) Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](F)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H12F2N4O2/c12-4-1-6(10(19)9(4)18)17-3-16-7-8(17)5(13)2-15-11(7)14/h2-4,6,9-10,18-19H,1H2,(H2,14,15)/t4-,6+,9+,10-/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	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006218 ((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair				3D Structure (docked)
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50242508 (CHEMBL4084948) Show SMILES C[C@H](c1ccccc1)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C17H14N4O4S2/c1-11(12-5-3-2-4-6-12)21-14-8-7-13(9-15(14)25-17(21)22)27(23,24)20-16-18-10-19-26-16/h2-11H,1H3,(H,18,19,20)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Mus musculus)	BDBM50242509 (CHEMBL4068937) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of NaV1.7 channel in mouse DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018505 (CHEMBL3290655) Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H12FN5O2/c11-10-14-8(12)6-9(15-10)16(3-13-6)4-1-2-5(17)7(4)18/h3-5,7,17-18H,1-2H2,(H2,12,14,15)/t4-,5-,7+/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	98	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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))	BDBM50242504 (CHEMBL4090017) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cc(Cl)ccn1 |r| Show InChI InChI=1S/C23H20ClFN4O4S/c1-13(16-4-2-3-14-5-7-26-12-17(14)16)29-19-10-18(25)21(11-20(19)33-23(29)30)34(31,32)28-22-9-15(24)6-8-27-22/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,27,28)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	134	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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))	BDBM50242506 (CHEMBL4077789) Show SMILES C[C@H](c1cccc2CCNCc12)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1 |r| Show InChI InChI=1S/C23H20F2N4O4S/c1-13(15-5-2-4-14-8-9-26-12-16(14)15)29-18-10-17(24)20(11-19(18)33-23(29)30)34(31,32)28-22-7-3-6-21(25)27-22/h2-7,10-11,13,26H,8-9,12H2,1H3,(H,27,28)/t13-/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	150	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018510 (CHEMBL3290660) Show SMILES Nc1nc(F)c(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C11H12F2N4O2/c12-6-8-7(11(14)16-10(6)13)15-3-17(8)4-1-2-5(18)9(4)19/h3-5,9,18-19H,1-2H2,(H2,14,16)/t4-,5-,9+/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	189	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50242507 (CHEMBL4102898) Show SMILES O=c1oc2cc(ccc2n1Cc1cccc2CCNCc12)S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C19H17N5O4S2/c25-19-24(10-13-3-1-2-12-6-7-20-9-15(12)13)16-5-4-14(8-17(16)28-19)30(26,27)23-18-21-11-22-29-18/h1-5,8,11,20H,6-7,9-10H2,(H,21,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...				Bioorg Med Chem Lett 27: 2683-2688 (2017) Article DOI: 10.1016/j.bmcl.2017.04.040 BindingDB Entry DOI: 10.7270/Q2SN0CD7
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50018500 (CHEMBL419393) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O |t:13| Show InChI InChI=1S/C11H12ClN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/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	195	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins				Bioorg Med Chem Lett 24: 2737-40 (2014) Article DOI: 10.1016/j.bmcl.2014.04.034 BindingDB Entry DOI: 10.7270/Q2VM4DTT
					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

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