Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 2925   

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
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26113 (2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...) Show SMILES OC(=O)c1ccnc(c1)C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26119 (2-[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carb...) Show SMILES COC(=O)c1ccnc(c1)-c1cc(ccn1)C(O)=O Show InChI InChI=1S/C13H10N2O4/c1-19-13(18)9-3-5-15-11(7-9)10-6-8(12(16)17)2-4-14-10/h2-7H,1H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26120 (pyrimidine analogue, 8 | pyrimidine-4,6-dicarboxyl...) Show SMILES OC(=O)c1cc(ncn1)C(O)=O Show InChI InChI=1S/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (docked)
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description For compounds which were shown to inhibit FDH, a MALDI-TOF-MS inhibition assay was employed. After incubation, the diluted assay mixture was then mix...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26110 (N,3-dihydroxybenzamide | aromatic hydroxamic acid,...) Show SMILES ONC(=O)c1cccc(O)c1 Show InChI InChI=1S/C7H7NO3/c9-6-3-1-2-5(4-6)7(10)8-11/h1-4,9,11H,(H,8,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.80E+4	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26106 (CHEMBL90852 | N-oxalyl glycine, 1a | NOG | Oxalylg...) Show SMILES OC(=O)CNC(=O)C(O)=O Show InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.80E+4	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26108 ((2R)-2-(formamidoformic acid)-4-phenylbutanoic aci...) Show SMILES OC(=O)[C@@H](CCc1ccccc1)NC(=O)C(O)=O |r| Show InChI InChI=1S/C12H13NO5/c14-10(12(17)18)13-9(11(15)16)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26116 (CHEMBL284104 | Dipicolinate | pyridine carboxylate...) Show SMILES OC(=O)c1cccc(n1)C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (docked)
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26114 (CHEMBL88972 | pyridine carboxylate, 6b | pyridine-...) Show SMILES OC(=O)c1ccc(nc1)C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (docked)
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26111 (N,5-dihydroxy-2-methoxybenzamide | aromatic hydrox...) Show SMILES COc1ccc(O)cc1C(=O)NO Show InChI InChI=1S/C8H9NO4/c1-13-7-3-2-5(10)4-6(7)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26107 ((2R)-2-(formamidoformic acid)-3-phenylpropanoic ac...) Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(O)=O |r| Show InChI InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.20E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26112 (N,5-dihydroxy-2-phenoxybenzamide | aromatic hydrox...) Show SMILES ONC(=O)c1cc(O)ccc1Oc1ccccc1 Show InChI InChI=1S/C13H11NO4/c15-9-6-7-12(11(8-9)13(16)14-17)18-10-4-2-1-3-5-10/h1-8,15,17H,(H,14,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.40E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26121 (SUCCINIC ACID | Substrate analogue, 11 | Succinate...) Show SMILES OC(=O)CCC(O)=O Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.10E+5	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26122 ((2E)-but-2-enedioic acid | FUMARIC ACID | Fumarate...) Show SMILES OC(=O)\C=C\C(O)=O Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+6	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26115 (CHEMBL286204 | Quinolinate | Quinolinic acid | pyr...) Show SMILES OC(=O)c1cccnc1C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	>5.00E+6	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (docked)
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26109 (Butyrate | butanoic acid | butanoic acid, 4) Show SMILES CCCC(O)=O Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26117 (pyridine carboxylate, 6e | pyridine-3,4-dicarboxyl...) Show SMILES OC(=O)c1ccncc1C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4E (Homo sapiens (Human))	BDBM26118 (pyridine carboxylate, 6f | pyridine-3,5-dicarboxyl...) Show SMILES OC(=O)c1cncc(c1)C(O)=O Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	7.5	37
University of Oxford					Assay Description A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...				J Med Chem 51: 7053-6 (2008) Article DOI: 10.1021/jm800936s BindingDB Entry DOI: 10.7270/Q2959FV4
					More data for this Ligand-Target Pair				3D Structure (docked)