BDBM50440321 CHEMBL2424893

SMILES: COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](CC3)NCc3ccc4SCC(=O)Nc4n3)c2n1

InChI Key: InChIKey=TVDNDLRKUKVCCR-SHTZXODSSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50440321   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
DNA Gyrase (Staphylococcus aureus)	BDBM50440321 (CHEMBL2424893) Show SMILES COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](CC3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:13.12,wD:16.19,(6.06,-13.06,;7.4,-13.83,;7.4,-15.37,;6.08,-16.14,;6.09,-17.67,;7.41,-18.43,;7.41,-19.97,;8.74,-20.74,;10.08,-19.97,;10.07,-18.42,;11.4,-17.64,;12.74,-18.41,;12.75,-19.95,;14.07,-17.63,;14.06,-16.09,;15.39,-15.32,;16.73,-16.09,;16.73,-17.63,;15.4,-18.4,;18.06,-15.32,;19.4,-16.08,;20.73,-15.31,;20.72,-13.78,;22.05,-13.01,;23.39,-13.77,;24.72,-13,;26.05,-13.78,;26.05,-15.32,;27.38,-16.09,;24.72,-16.08,;23.39,-15.32,;22.06,-16.09,;8.74,-17.66,;8.73,-16.13,)| Show InChI InChI=1S/C24H26N6O3S/c1-33-21-9-7-17-22(30-21)18(10-11-25-17)28-24(32)14-2-4-15(5-3-14)26-12-16-6-8-19-23(27-16)29-20(31)13-34-19/h6-11,14-15,26H,2-5,12-13H2,1H3,(H,25,28,32)(H,27,29,31)/t14-,15-	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr				J Med Chem 56: 7396-415 (2013) Article DOI: 10.1021/jm400963y BindingDB Entry DOI: 10.7270/Q2HT2QRV
					More data for this Ligand-Target Pair
Topoisomerase IV (Staphylococcus aureus)	BDBM50440321 (CHEMBL2424893) Show SMILES COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](CC3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:13.12,wD:16.19,(6.06,-13.06,;7.4,-13.83,;7.4,-15.37,;6.08,-16.14,;6.09,-17.67,;7.41,-18.43,;7.41,-19.97,;8.74,-20.74,;10.08,-19.97,;10.07,-18.42,;11.4,-17.64,;12.74,-18.41,;12.75,-19.95,;14.07,-17.63,;14.06,-16.09,;15.39,-15.32,;16.73,-16.09,;16.73,-17.63,;15.4,-18.4,;18.06,-15.32,;19.4,-16.08,;20.73,-15.31,;20.72,-13.78,;22.05,-13.01,;23.39,-13.77,;24.72,-13,;26.05,-13.78,;26.05,-15.32,;27.38,-16.09,;24.72,-16.08,;23.39,-15.32,;22.06,-16.09,;8.74,-17.66,;8.73,-16.13,)| Show InChI InChI=1S/C24H26N6O3S/c1-33-21-9-7-17-22(30-21)18(10-11-25-17)28-24(32)14-2-4-15(5-3-14)26-12-16-6-8-19-23(27-16)29-20(31)13-34-19/h6-11,14-15,26H,2-5,12-13H2,1H3,(H,25,28,32)(H,27,29,31)/t14-,15-	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr				J Med Chem 56: 7396-415 (2013) Article DOI: 10.1021/jm400963y BindingDB Entry DOI: 10.7270/Q2HT2QRV
					More data for this Ligand-Target Pair