BDBM214777 TLM18

SMILES: C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O

InChI Key: InChIKey=YWCFDTCBMVZYIG-ATWMFIQVSA-N

Data: 1 KI  3 Kd

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 214777   

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
β-ketoacyl-ACP synthase I (C171Q KasA) (Mycobacterium tuberculosis)	BDBM214777 (TLM18) Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17| Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	3.84E+5	n/a	n/a	n/a	n/a	n/a	n/a	8.5	n/a
University of Wuerzburg					Assay Description Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...				J Biol Chem 288: 34190-204 (2013) Article DOI: 10.1074/jbc.M113.511436 BindingDB Entry DOI: 10.7270/Q22F7M8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-oxoacyl-[acyl-carrier-protein] synthase 2 (Staphylococcus aureus)	BDBM214777 (TLM18) Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17| Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	1.07E+5	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence qu...				J Med Chem 59: 5377-90 (2016) Article DOI: 10.1021/acs.jmedchem.6b00236
					More data for this Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 2 (Staphylococcus aureus)	BDBM214777 (TLM18) Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17| Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	1.07E+5	n/a	n/a	n/a	n/a	n/a
Colorado State University Curated by ChEMBL					Assay Description Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichia coli BL21 (DE3) PlysS cells by intrinsic tryptophan fluorescence qu...				J Med Chem 59: 5377-90 (2016) Article DOI: 10.1021/acs.jmedchem.6b00236
					More data for this Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) (Mycobacterium tuberculosis)	BDBM214777 (TLM18) Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17| Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.12E+5	n/a	n/a	n/a	8.5	n/a
University of Wuerzburg					Assay Description Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...				J Biol Chem 288: 34190-204 (2013) Article DOI: 10.1074/jbc.M113.511436 BindingDB Entry DOI: 10.7270/Q22F7M8D
					More data for this Ligand-Target Pair				3D Structure (crystal)