Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'marchetti' and Initial = 'c'   

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
Histone deacetylase 1/REST corepressor 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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acetylated histone peptide as substrate after 60 mins by fluorescence base...				Bioorg Med Chem Lett 28: 1001-1004 (2018) Article DOI: 10.1016/j.bmcl.2018.02.034 BindingDB Entry DOI: 10.7270/Q2280B78
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15581 (CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...) Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Irreversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot ...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1/REST corepressor 3 (Homo sapiens (Human))	BDBM50460385 (CHEMBL4228572) Show SMILES Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 |r| Show InChI InChI=1S/C34H49N7O6.2ClH/c35-29-23-28(29)24-9-13-26(14-10-24)40-32(44)18-17-30(42)37-21-5-19-36-20-6-22-38-34(46)25-11-15-27(16-12-25)39-31(43)7-3-1-2-4-8-33(45)41-47;;/h9-16,28-29,36,47H,1-8,17-23,35H2,(H,37,42)(H,38,46)(H,39,43)(H,40,44)(H,41,45);2*1H/t28-,29+;;/m0../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acetylated histone peptide as substrate after 60 mins by fluorescence base...				Bioorg Med Chem Lett 28: 1001-1004 (2018) Article DOI: 10.1016/j.bmcl.2018.02.034 BindingDB Entry DOI: 10.7270/Q2280B78
					More data for this Ligand-Target Pair
Histone deacetylase 1/REST corepressor 3 (Homo sapiens (Human))	BDBM50460386 (CHEMBL4228166) Show SMILES Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 |r| Show InChI InChI=1S/C38H58N8O6.3ClH/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52;;;/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50);3*1H/t32-,33+;;;/m0.../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acetylated histone peptide as substrate after 60 mins by fluorescence base...				Bioorg Med Chem Lett 28: 1001-1004 (2018) Article DOI: 10.1016/j.bmcl.2018.02.034 BindingDB Entry DOI: 10.7270/Q2280B78
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM15579 (CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...) Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r| Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Irreversible inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated ...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM11022 (2,3-dihydro-1H-indole-2,3-dione | CHEMBL326294 | I...) Show SMILES O=C1Nc2ccccc2C1=O Show InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated f...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494371 (CHEMBL3086339) Show SMILES CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1 Show InChI InChI=1S/C21H34N2S/c1-23(19-21-15-11-10-12-16-21)18-14-9-7-5-3-2-4-6-8-13-17-22-20-24/h10-12,15-16H,2-9,13-14,17-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Competitive inhibition of MAOA in human SH-SY5Y cells using p-tyramine as substrate preincubated for 5 mins by Lineweaver-Burk plot analysis				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494371 (CHEMBL3086339) Show SMILES CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1 Show InChI InChI=1S/C21H34N2S/c1-23(19-21-15-11-10-12-16-21)18-14-9-7-5-3-2-4-6-8-13-17-22-20-24/h10-12,15-16H,2-9,13-14,17-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Irreversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot ...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494371 (CHEMBL3086339) Show SMILES CN(CCCCCCCCCCCCN=C=S)Cc1ccccc1 Show InChI InChI=1S/C21H34N2S/c1-23(19-21-15-11-10-12-16-21)18-14-9-7-5-3-2-4-6-8-13-17-22-20-24/h10-12,15-16H,2-9,13-14,17-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated f...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM11022 (2,3-dihydro-1H-indole-2,3-dione | CHEMBL326294 | I...) Show SMILES O=C1Nc2ccccc2C1=O Show InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot a...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494369 (CHEMBL3086344) Show SMILES NCCCNCCCCNCCCNCc1cccs1 Show InChI InChI=1S/C15H30N4S/c16-7-4-10-17-8-1-2-9-18-11-5-12-19-14-15-6-3-13-20-15/h3,6,13,17-19H,1-2,4-5,7-12,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494370 (CHEMBL3086341) Show SMILES C(CCCCCCNCc1ccccc1)CCCCCNCc1ccccc1 Show InChI InChI=1S/C26H40N2/c1(3-5-7-15-21-27-23-25-17-11-9-12-18-25)2-4-6-8-16-22-28-24-26-19-13-10-14-20-26/h9-14,17-20,27-28H,1-8,15-16,21-24H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494370 (CHEMBL3086341) Show SMILES C(CCCCCCNCc1ccccc1)CCCCCNCc1ccccc1 Show InChI InChI=1S/C26H40N2/c1(3-5-7-15-21-27-23-25-17-11-9-12-18-25)2-4-6-8-16-22-28-24-26-19-13-10-14-20-26/h9-14,17-20,27-28H,1-8,15-16,21-24H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.29E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494368 (CHEMBL1185605) Show SMILES NCCCNCCCCNCCCNCc1ccccc1 Show InChI InChI=1S/C17H32N4/c18-10-6-13-19-11-4-5-12-20-14-7-15-21-16-17-8-2-1-3-9-17/h1-3,8-9,19-21H,4-7,10-16,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494370 (CHEMBL3086341) Show SMILES C(CCCCCCNCc1ccccc1)CCCCCNCc1ccccc1 Show InChI InChI=1S/C26H40N2/c1(3-5-7-15-21-27-23-25-17-11-9-12-18-25)2-4-6-8-16-22-28-24-26-19-13-10-14-20-26/h9-14,17-20,27-28H,1-8,15-16,21-24H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.86E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494368 (CHEMBL1185605) Show SMILES NCCCNCCCCNCCCNCc1ccccc1 Show InChI InChI=1S/C17H32N4/c18-10-6-13-19-11-4-5-12-20-14-7-15-21-16-17-8-2-1-3-9-17/h1-3,8-9,19-21H,4-7,10-16,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.88E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494369 (CHEMBL3086344) Show SMILES NCCCNCCCCNCCCNCc1cccs1 Show InChI InChI=1S/C15H30N4S/c16-7-4-10-17-8-1-2-9-18-11-5-12-19-14-15-6-3-13-20-15/h3,6,13,17-19H,1-2,4-5,7-12,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.26E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494368 (CHEMBL1185605) Show SMILES NCCCNCCCCNCCCNCc1ccccc1 Show InChI InChI=1S/C17H32N4/c18-10-6-13-19-11-4-5-12-20-14-7-15-21-16-17-8-2-1-3-9-17/h1-3,8-9,19-21H,4-7,10-16,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.91E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494369 (CHEMBL3086344) Show SMILES NCCCNCCCCNCCCNCc1cccs1 Show InChI InChI=1S/C15H30N4S/c16-7-4-10-17-8-1-2-9-18-11-5-12-19-14-15-6-3-13-20-15/h3,6,13,17-19H,1-2,4-5,7-12,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.14E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494368 (CHEMBL1185605) Show SMILES NCCCNCCCCNCCCNCc1ccccc1 Show InChI InChI=1S/C17H32N4/c18-10-6-13-19-11-4-5-12-20-14-7-15-21-16-17-8-2-1-3-9-17/h1-3,8-9,19-21H,4-7,10-16,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.85E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50494369 (CHEMBL3086344) Show SMILES NCCCNCCCCNCCCNCc1cccs1 Show InChI InChI=1S/C15H30N4S/c16-7-4-10-17-8-1-2-9-18-11-5-12-19-14-15-6-3-13-20-15/h3,6,13,17-19H,1-2,4-5,7-12,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.97E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-A expressed in baculovirus infected BT1 cells using p-tyramine as substrate by Lineweaver-Burk plot an...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50494370 (CHEMBL3086341) Show SMILES C(CCCCCCNCc1ccccc1)CCCCCNCc1ccccc1 Show InChI InChI=1S/C26H40N2/c1(3-5-7-15-21-27-23-25-17-11-9-12-18-25)2-4-6-8-16-22-28-24-26-19-13-10-14-20-26/h9-14,17-20,27-28H,1-8,15-16,21-24H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.05E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Padova Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human MAO-B expressed in baculovirus infected BT1 cells using benzylamine as substrate at 200 uM preincubated fo...				Eur J Med Chem 70: 88-101 (2013) Article DOI: 10.1016/j.ejmech.2013.07.005 BindingDB Entry DOI: 10.7270/Q2T156MV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50062599 (3,5-Dimethyl-adamantan-1-ylamine | CHEMBL807 | EN3...) Show SMILES CC12CC3CC(C)(C1)CC(N)(C3)C2 |TLB:7:1:4.5.8:11,10:9:4:2.7.1,0:1:4:8.9.11,THB:7:5:11:2.1.12,12:1:4:8.9.11,12:9:4:2.7.1,6:5:11:2.1.12| Show InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50492253 (CHEMBL2398522) Show SMILES C(CCCCCCNCCCCCCNCC(c1ccccc1)c1ccccc1)CCCCCNCCCCCCNCC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C52H78N4/c1(3-5-7-25-39-53-41-27-9-11-29-43-55-45-51(47-31-17-13-18-32-47)48-33-19-14-20-34-48)2-4-6-8-26-40-54-42-28-10-12-30-44-56-46-52(49-35-21-15-22-36-49)50-37-23-16-24-38-50/h13-24,31-38,51-56H,1-12,25-30,39-46H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50492252 (CHEMBL55568) Show SMILES C(CCCCNCCCCCCNCC(c1ccccc1)c1ccccc1)CCCNCCCCCCNCC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C48H70N4/c1(3-21-35-49-37-23-5-7-25-39-51-41-47(43-27-13-9-14-28-43)44-29-15-10-16-30-44)2-4-22-36-50-38-24-6-8-26-40-52-42-48(45-31-17-11-18-32-45)46-33-19-12-20-34-46/h9-20,27-34,47-52H,1-8,21-26,35-42H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM4567 (4-anilinoquinazoline deriv. 2 | BMC163482 Compound...) Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...				Eur J Med Chem 117: 283-91 (2016) Article DOI: 10.1016/j.ejmech.2016.04.002 BindingDB Entry DOI: 10.7270/Q2V126QC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50285612 (CHEMBL4167599) Show SMILES Cl.NCCCCNCCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C31H42N6O6/c32-14-3-4-15-33-16-5-6-17-34-18-8-20-37-30(41)23-12-10-21-26-22(11-13-24(27(23)26)31(37)42)29(40)36(28(21)39)19-7-1-2-9-25(38)35-43/h10-13,33-34,43H,1-9,14-20,32H2,(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected Sf21 insect cells using RHKKAc as ...				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50492255 (CHEMBL2009741) Show SMILES COc1ccccc1CNCCCCCNCCCCCCCCCCNCCCCCNCc1ccccc1OC Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-17-27-37-25-15-7-5-3-4-6-8-16-26-38-28-18-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50064176 (CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...) Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50492256 (CHEMBL2398521) Show SMILES COc1ccccc1CNCCCCCCCCNCCCCCCNCCCCCCCCNCc1ccccc1OC Show InChI InChI=1S/C38H66N4O2/c1-43-37-25-15-13-23-35(37)33-41-31-21-9-5-3-7-17-27-39-29-19-11-12-20-30-40-28-18-8-4-6-10-22-32-42-34-36-24-14-16-26-38(36)44-2/h13-16,23-26,39-42H,3-12,17-22,27-34H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	257	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2A (Homo sapiens (Human))	BDBM50492254 (CHEMBL2398520) Show SMILES COc1ccccc1CNCCCCCNCCCCCCNCCCCCNCc1ccccc1OC Show InChI InChI=1S/C32H54N4O2/c1-37-31-19-9-7-17-29(31)27-35-25-15-5-13-23-33-21-11-3-4-12-22-34-24-14-6-16-26-36-28-30-18-8-10-20-32(30)38-2/h7-10,17-20,33-36H,3-6,11-16,21-28H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	315	n/a	n/a	n/a	n/a	n/a	n/a
Chiba University Curated by ChEMBL					Assay Description Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/gluta...				Bioorg Med Chem Lett 23: 3901-4 (2013) Article DOI: 10.1016/j.bmcl.2013.04.063 BindingDB Entry DOI: 10.7270/Q2JM2DK4
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50285611 (CHEMBL4171407) Show SMILES Cl.NCCCNCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C29H38N6O6/c30-12-4-13-31-14-5-15-32-16-6-18-35-28(39)21-10-8-19-24-20(9-11-22(25(21)24)29(35)40)27(38)34(26(19)37)17-3-1-2-7-23(36)33-41/h8-11,31-32,41H,1-7,12-18,30H2,(H,33,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50285615 (CHEMBL4160757) Show SMILES Cl.NCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C26H31N5O6/c27-11-4-12-28-13-5-15-31-25(35)18-9-7-16-21-17(8-10-19(22(18)21)26(31)36)24(34)30(23(16)33)14-3-1-2-6-20(32)29-37/h7-10,28,37H,1-6,11-15,27H2,(H,29,32)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50285614 (CHEMBL4175475) Show SMILES Cl.NCCCNCCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C30H40N6O6/c31-13-6-16-32-14-3-4-15-33-17-7-19-36-29(40)22-11-9-20-25-21(10-12-23(26(22)25)30(36)41)28(39)35(27(20)38)18-5-1-2-8-24(37)34-42/h9-12,32-33,42H,1-8,13-19,31H2,(H,34,37)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50285613 (CHEMBL4172024) Show SMILES Cl.NCCCNCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C28H36N6O6/c29-11-4-12-30-14-15-31-13-5-17-34-27(38)20-9-7-18-23-19(8-10-21(24(20)23)28(34)39)26(37)33(25(18)36)16-3-1-2-6-22(35)32-40/h7-10,30-31,40H,1-6,11-17,29H2,(H,32,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50285612 (CHEMBL4167599) Show SMILES Cl.NCCCCNCCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C31H42N6O6/c32-14-3-4-15-33-16-5-6-17-34-18-8-20-37-30(41)23-12-10-21-26-22(11-13-24(27(23)26)31(37)42)29(40)36(28(21)39)19-7-1-2-9-25(38)35-43/h10-13,33-34,43H,1-9,14-20,32H2,(H,35,38)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50328678 (6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...) Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate by fluorimetric method				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50174346 (CHEMBL3809045) Show SMILES Brc1cccc(Nc2ncnc3ccc(cc23)N=C=S)c1 Show InChI InChI=1S/C15H9BrN4S/c16-10-2-1-3-12(6-10)20-15-13-7-11(19-9-21)4-5-14(13)17-8-18-15/h1-8H,(H,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...				Eur J Med Chem 117: 283-91 (2016) Article DOI: 10.1016/j.ejmech.2016.04.002 BindingDB Entry DOI: 10.7270/Q2V126QC
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501616 (CHEMBL4084089) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCNCCCN)c3=O Show InChI InChI=1S/C31H35N5O5/c1-41-25-8-3-2-7-20(25)19-34-16-6-18-36-30(39)23-11-9-21-26-22(10-12-24(27(23)26)31(36)40)29(38)35(28(21)37)17-5-15-33-14-4-13-32/h2-3,7-12,33-34H,4-6,13-19,32H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501615 (CHEMBL4091846) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCNCCCCNCCCN)c3=O Show InChI InChI=1S/C35H44N6O5/c1-46-29-10-3-2-9-24(29)23-39-20-8-22-41-34(44)27-13-11-25-30-26(12-14-28(31(27)30)35(41)45)33(43)40(32(25)42)21-7-19-38-17-5-4-16-37-18-6-15-36/h2-3,9-14,37-39H,4-8,15-23,36H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
REST corepressor 3 (Homo sapiens)	BDBM50460385 (CHEMBL4228572) Show SMILES Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 |r| Show InChI InChI=1S/C34H49N7O6.2ClH/c35-29-23-28(29)24-9-13-26(14-10-24)40-32(44)18-17-30(42)37-21-5-19-36-20-6-22-38-34(46)25-11-15-27(16-12-25)39-31(43)7-3-1-2-4-8-33(45)41-47;;/h9-16,28-29,36,47H,1-8,17-23,35H2,(H,37,42)(H,38,46)(H,39,43)(H,40,44)(H,41,45);2*1H/t28-,29+;;/m0../s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using monomethylatedH3meK4 peptide as substrate preincubated for 15 mins f...				Bioorg Med Chem Lett 28: 1001-1004 (2018) Article DOI: 10.1016/j.bmcl.2018.02.034 BindingDB Entry DOI: 10.7270/Q2280B78
					More data for this Ligand-Target Pair
REST corepressor 3 (Homo sapiens)	BDBM50460386 (CHEMBL4228166) Show SMILES Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 |r| Show InChI InChI=1S/C38H58N8O6.3ClH/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52;;;/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50);3*1H/t32-,33+;;;/m0.../s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using monomethylatedH3meK4 peptide as substrate preincubated for 15 mins f...				Bioorg Med Chem Lett 28: 1001-1004 (2018) Article DOI: 10.1016/j.bmcl.2018.02.034 BindingDB Entry DOI: 10.7270/Q2280B78
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50285612 (CHEMBL4167599) Show SMILES Cl.NCCCCNCCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C31H42N6O6/c32-14-3-4-15-33-16-5-6-17-34-18-8-20-37-30(41)23-12-10-21-26-22(11-13-24(27(23)26)31(37)42)29(40)36(28(21)39)19-7-1-2-9-25(38)35-43/h10-13,33-34,43H,1-9,14-20,32H2,(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate ...				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501619 (CHEMBL4084827) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCOCCCCOCCCN)c3=O Show InChI InChI=1S/C35H42N4O7/c1-44-29-10-3-2-9-24(29)23-37-16-7-17-38-32(40)25-11-13-27-31-28(14-12-26(30(25)31)33(38)41)35(43)39(34(27)42)18-8-22-46-20-5-4-19-45-21-6-15-36/h2-3,9-14,37H,4-8,15-23,36H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501614 (CHEMBL583073) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCNCc1ccccc1OC)c3=O Show InChI InChI=1S/C36H36N4O6/c1-45-29-11-5-3-9-23(29)21-37-17-7-19-39-33(41)25-13-15-27-32-28(16-14-26(31(25)32)34(39)42)36(44)40(35(27)43)20-8-18-38-22-24-10-4-6-12-30(24)46-2/h3-6,9-16,37-38H,7-8,17-22H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM3294 (4-Anilinoquinazoline deriv. 45 | 4-N-(3-bromopheny...) Show SMILES Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)	PDB MMDB 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	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...				Eur J Med Chem 117: 283-91 (2016) Article DOI: 10.1016/j.ejmech.2016.04.002 BindingDB Entry DOI: 10.7270/Q2V126QC
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501618 (CHEMBL4064888) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCNCCCN)c3=O Show InChI InChI=1S/C32H37N5O5/c1-42-26-9-3-2-8-21(26)20-35-17-7-19-37-31(40)24-12-10-22-27-23(11-13-25(28(24)27)32(37)41)30(39)36(29(22)38)18-5-4-15-34-16-6-14-33/h2-3,8-13,34-35H,4-7,14-20,33H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
DNA topoisomerase 2-alpha (Homo sapiens (Human))	BDBM50501617 (CHEMBL4092588) Show SMILES COc1ccccc1CNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCNCCCCN)c3=O Show InChI InChI=1S/C32H37N5O5/c1-42-26-9-3-2-8-21(26)20-35-17-7-19-37-31(40)24-12-10-22-27-23(11-13-25(28(24)27)32(37)41)30(39)36(29(22)38)18-6-16-34-15-5-4-14-33/h2-3,8-13,34-35H,4-7,14-20,33H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel elec...				Eur J Med Chem 128: 107-122 (2017) Article DOI: 10.1016/j.ejmech.2017.01.025 BindingDB Entry DOI: 10.7270/Q2668H7X
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50073654 (4-(Methylsulfinyl)Butyl Isothiocyanate | CHEBI:478...) Show SMILES C[S+]([O-])CCCCN=C=S Show InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide subs...				Eur J Med Chem 117: 283-91 (2016) Article DOI: 10.1016/j.ejmech.2016.04.002 BindingDB Entry DOI: 10.7270/Q2V126QC
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50285612 (CHEMBL4167599) Show SMILES Cl.NCCCCNCCCCNCCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCCCC(=O)NO)c3=O Show InChI InChI=1S/C31H42N6O6/c32-14-3-4-15-33-16-5-6-17-34-18-8-20-37-30(41)23-12-10-21-26-22(11-13-24(27(23)26)31(37)42)29(40)36(28(21)39)19-7-1-2-9-25(38)35-43/h10-13,33-34,43H,1-9,14-20,32H2,(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected Sf21 insect cells using RHK-K(Ac)-A...				ACS Med Chem Lett 8: 1218-1223 (2017) Article DOI: 10.1021/acsmedchemlett.7b00289 BindingDB Entry DOI: 10.7270/Q22N54T3
					More data for this Ligand-Target Pair

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