Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 378.8 BDBM50441912

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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
Leukotriene A-4 hydrolase (Homo sapiens (Human))	BDBM50441912 (CHEMBL2437295) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1 Show InChI InChI=1S/C17H19ClN4O2S/c1-12(23)20-6-8-21(9-7-20)16(24)10-22-15(11-25-17(22)19)13-2-4-14(18)5-3-13/h2-5,11,19H,6-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	607	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mansoura Curated by ChEMBL					Assay Description Inhibition of human leukotriene A-4 hydrolase				Eur J Med Chem 69: 908-19 (2013) Article DOI: 10.1016/j.ejmech.2013.08.021 BindingDB Entry DOI: 10.7270/Q2TM7CJN
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50441912 (CHEMBL2437295) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1 Show InChI InChI=1S/C17H19ClN4O2S/c1-12(23)20-6-8-21(9-7-20)16(24)10-22-15(11-25-17(22)19)13-2-4-14(18)5-3-13/h2-5,11,19H,6-10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	778	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mansoura Curated by ChEMBL					Assay Description Inhibition of human MAPK1				Eur J Med Chem 69: 908-19 (2013) Article DOI: 10.1016/j.ejmech.2013.08.021 BindingDB Entry DOI: 10.7270/Q2TM7CJN
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50441912 (CHEMBL2437295) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1 Show InChI InChI=1S/C17H19ClN4O2S/c1-12(23)20-6-8-21(9-7-20)16(24)10-22-15(11-25-17(22)19)13-2-4-14(18)5-3-13/h2-5,11,19H,6-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.28E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mansoura Curated by ChEMBL					Assay Description Inhibition of human vitamin D3 receptor				Eur J Med Chem 69: 908-19 (2013) Article DOI: 10.1016/j.ejmech.2013.08.021 BindingDB Entry DOI: 10.7270/Q2TM7CJN
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50441912 (CHEMBL2437295) Show SMILES CC(=O)N1CCN(CC1)C(=O)Cn1c(csc1=N)-c1ccc(Cl)cc1 Show InChI InChI=1S/C17H19ClN4O2S/c1-12(23)20-6-8-21(9-7-20)16(24)10-22-15(11-25-17(22)19)13-2-4-14(18)5-3-13/h2-5,11,19H,6-10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mansoura Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase				Eur J Med Chem 69: 908-19 (2013) Article DOI: 10.1016/j.ejmech.2013.08.021 BindingDB Entry DOI: 10.7270/Q2TM7CJN
					More data for this Ligand-Target Pair