Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'erat' and Initial = 'm'   

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
6-phosphogluconate dehydrogenase, decarboxylating (Homo sapiens (Human))	BDBM87064 (Sulfonamide derivative, 5) Show SMILES CC(CCC(=O)Nc1nnc(s1)S(N)(=O)=O)C1CCC2C3C(CC4CC(CCC4(C)C3CC(OC(C)=O)C12C)OC(C)=O)OC(C)=O Show InChI InChI=1S/C32H48N4O9S2/c1-16(7-10-27(40)34-29-35-36-30(46-29)47(33,41)42)22-8-9-23-28-24(15-26(32(22,23)6)45-19(4)39)31(5)12-11-21(43-17(2)37)13-20(31)14-25(28)44-18(3)38/h16,20-26,28H,7-15H2,1-6H3,(H2,33,41,42)(H,34,35,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.20E+3	n/a	2.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The enzyme activities in the absence of drugs or chemicals were taken as 100%. For each drug or chemical, an activity%-(drug) graph was drawn and dr...				J Enzyme Inhib Med Chem 23: 418-23 (2008) Article DOI: 10.1080/14756360701546413 BindingDB Entry DOI: 10.7270/Q2F18XBP
					More data for this Ligand-Target Pair
Glutathione-disulfide reductase (Escherichia coli)	BDBM87062 (Sulfonamide derivative, 2) Show SMILES CC(CCC(=O)Nc1nnc(s1)S(N)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C Show InChI InChI=1S/C26H42N4O5S2/c1-14(4-7-21(33)28-23-29-30-24(36-23)37(27,34)35)17-5-6-18-22-19(9-11-26(17,18)3)25(2)10-8-16(31)12-15(25)13-20(22)32/h14-20,22,31-32H,4-13H2,1-3H3,(H2,27,34,35)(H,28,29,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10E+3	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The enzyme activities in the absence of drugs or chemicals were taken as 100%. For each drug or chemical, an activity%-(drug) graph was drawn and dr...				J Enzyme Inhib Med Chem 23: 418-23 (2008) Article DOI: 10.1080/14756360701546413 BindingDB Entry DOI: 10.7270/Q2F18XBP
					More data for this Ligand-Target Pair
Glutathione-disulfide reductase (Escherichia coli)	BDBM87061 (Sulfonamide derivative, 1) Show SMILES CC(CCC(=O)Nc1nnc(s1)S(N)(=O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C Show InChI InChI=1S/C26H42N4O4S2/c1-15(4-9-22(32)28-23-29-30-24(35-23)36(27,33)34)19-7-8-20-18-6-5-16-14-17(31)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-21,31H,4-14H2,1-3H3,(H2,27,33,34)(H,28,29,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7.23E+4	n/a	4.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The enzyme activities in the absence of drugs or chemicals were taken as 100%. For each drug or chemical, an activity%-(drug) graph was drawn and dr...				J Enzyme Inhib Med Chem 23: 418-23 (2008) Article DOI: 10.1080/14756360701546413 BindingDB Entry DOI: 10.7270/Q2F18XBP
					More data for this Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating (Homo sapiens (Human))	BDBM87063 (Sulfonamide derivative, 3) Show SMILES CC(CCC(=O)Nc1nnc(s1)S(N)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C Show InChI InChI=1S/C26H42N4O6S2/c1-13(4-7-21(34)28-23-29-30-24(37-23)38(27,35)36)16-5-6-17-22-18(12-20(33)26(16,17)3)25(2)9-8-15(31)10-14(25)11-19(22)32/h13-20,22,31-33H,4-12H2,1-3H3,(H2,27,35,36)(H,28,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.78E+4	n/a	6.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The enzyme activities in the absence of drugs or chemicals were taken as 100%. For each drug or chemical, an activity%-(drug) graph was drawn and dr...				J Enzyme Inhib Med Chem 23: 418-23 (2008) Article DOI: 10.1080/14756360701546413 BindingDB Entry DOI: 10.7270/Q2F18XBP
					More data for this Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating (Homo sapiens (Human))	BDBM50043906 (CHEMBL269001 | Dorzolamide | MK-507 | US10172837, ...) Show SMILES CCNC1CC(C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.14E+6	n/a	1.41E+6	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The enzyme activities in the absence of drugs or chemicals were taken as 100%. For each drug or chemical, an activity%-(drug) graph was drawn and dr...				J Enzyme Inhib Med Chem 23: 418-23 (2008) Article DOI: 10.1080/14756360701546413 BindingDB Entry DOI: 10.7270/Q2F18XBP
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588566 (CHEMBL5209294) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588561 (CHEMBL5193020) Show SMILES ONC(=O)CCCCC\C=C/c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588560 (CHEMBL5172507) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223720 (CHEMBL332257) Show SMILES CCCCCC(CCCCC)c1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C26H34N2/c1-3-5-8-14-24(15-9-6-4-2)26-27-20-25(28-26)23-18-16-22(17-19-23)21-12-10-7-11-13-21/h7,10-13,16-20,24H,3-6,8-9,14-15H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588568 (CHEMBL5186798) Show SMILES ONC(=O)CCCCC\C=C\c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Competitive inhibition of androgen binding to androgen receptor (unknown origin) by invitrogen polar screen assay				J Med Chem 58: 6984-93 (2015) Article DOI: 10.1021/acs.jmedchem.5b00867 BindingDB Entry DOI: 10.7270/Q2GF0W97
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223731 (CHEMBL118603) Show SMILES CCCCCCc1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H24N2/c1-2-3-4-8-11-21-22-16-20(23-21)19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16H,2-4,8,11H2,1H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223721 (CHEMBL331513) Show SMILES C(CC1CCCCC1)Cc1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C24H28N2/c1-3-8-19(9-4-1)10-7-13-24-25-18-23(26-24)22-16-14-21(15-17-22)20-11-5-2-6-12-20/h2,5-6,11-12,14-19H,1,3-4,7-10,13H2,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50550344 (CHEMBL4798363) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC1 (unknown origin) incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588563 (CHEMBL5174162) Show SMILES ONC(=O)CCCCC\C=C\c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588567 (CHEMBL5181798) Show SMILES ONC(=O)CCCCC\C=C/c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223726 (CHEMBL117331) Show SMILES CCCCCC(CCCCC)c1nc(c[nH]1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H29FN2/c1-3-5-7-9-17(10-8-6-4-2)20-22-15-19(23-20)16-11-13-18(21)14-12-16/h11-15,17H,3-10H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223735 (CHEMBL119139) Show SMILES C(Cc1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1)C1CCCCC1 Show InChI InChI=1S/C23H26N2/c1-3-7-18(8-4-1)11-16-23-24-17-22(25-23)21-14-12-20(13-15-21)19-9-5-2-6-10-19/h2,5-6,9-10,12-15,17-18H,1,3-4,7-8,11,16H2,(H,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50550344 (CHEMBL4798363) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC3 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50550344 (CHEMBL4798363) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC2 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223734 (CHEMBL331942) Show SMILES CCCCCCc1nc(c[nH]1)-c1ccc(CC(C)C)cc1 Show InChI InChI=1S/C19H28N2/c1-4-5-6-7-8-19-20-14-18(21-19)17-11-9-16(10-12-17)13-15(2)3/h9-12,14-15H,4-8,13H2,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223733 (CHEMBL120306) Show SMILES CCCC(CCC)c1nc(c[nH]1)-c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C20H30N2/c1-6-8-16(9-7-2)19-21-14-18(22-19)15-10-12-17(13-11-15)20(3,4)5/h10-14,16H,6-9H2,1-5H3,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50380399 (CHEMBL2018302 | Tubastatin A | US10227295, Compoun...) Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50322422 (CHEMBL1173445 | Largazole) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26| Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC3 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50588566 (CHEMBL5209294) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(n1)C#C Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50588560 (CHEMBL5172507) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(Br)n1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50588560 (CHEMBL5172507) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50322422 (CHEMBL1173445 | Largazole) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26| Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC1 (unknown origin) incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50322422 (CHEMBL1173445 | Largazole) Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26| Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant HDAC2 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...				Citation and Details BindingDB Entry DOI: 10.7270/Q2VH5SG7
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50588566 (CHEMBL5209294) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223722 (CHEMBL334104) Show SMILES C(C1CCCCC1)c1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C22H24N2/c1-3-7-17(8-4-1)15-22-23-16-21(24-22)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h2,5-6,9-14,16-17H,1,3-4,7-8,15H2,(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50588568 (CHEMBL5186798) Show SMILES ONC(=O)CCCCC\C=C\c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50588560 (CHEMBL5172507) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223723 (CHEMBL119494) Show SMILES CCCCCC(CCCCC)c1nc(c[nH]1)-c1ccccc1 Show InChI InChI=1S/C20H30N2/c1-3-5-8-14-18(15-9-6-4-2)20-21-16-19(22-20)17-12-10-7-11-13-17/h7,10-13,16,18H,3-6,8-9,14-15H2,1-2H3,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50588568 (CHEMBL5186798) Show SMILES ONC(=O)CCCCC\C=C\c1csc(n1)C#C Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50588566 (CHEMBL5209294) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223725 (CHEMBL118682) Show SMILES CCCC(CCC)c1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C22H26N2/c1-3-8-20(9-4-2)22-23-16-21(24-22)19-14-12-18(13-15-19)17-10-6-5-7-11-17/h5-7,10-16,20H,3-4,8-9H2,1-2H3,(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50588568 (CHEMBL5186798) Show SMILES ONC(=O)CCCCC\C=C\c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50588567 (CHEMBL5181798) Show SMILES ONC(=O)CCCCC\C=C/c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Sodium channel protein type 1/2/3 subunit alpha (Rattus norvegicus)	BDBM50223729 (CHEMBL418863) Show SMILES Fc1ccc(cc1)-c1c[nH]c(CC2CCCCC2)n1 Show InChI InChI=1S/C16H19FN2/c17-14-8-6-13(7-9-14)15-11-18-16(19-15)10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	146	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Concentration required to inhibit [3H]BTX binding to Sodium channel of rat brain				Bioorg Med Chem Lett 14: 3521-3 (2004) BindingDB Entry DOI: 10.7270/Q2474D2N
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588564 (CHEMBL5206154) Show SMILES ONC(=O)\C=C\C=C\c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588569 (CHEMBL5170140) Show SMILES ONC(=O)\C=C\C=C\c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588570 (CHEMBL5181479) Show SMILES ONC(=O)\C=C\c1csc(n1)C#C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588565 (CHEMBL5204550) Show SMILES ONC(=O)\C=C\c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50588563 (CHEMBL5174162) Show SMILES ONC(=O)CCCCC\C=C\c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50588560 (CHEMBL5172507) Show SMILES ONC(=O)CCCCCCNC(=O)c1csc(Br)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01276 BindingDB Entry DOI: 10.7270/Q2C53QTB
					More data for this Ligand-Target Pair

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