BDBM190650 LOX inhibitor, MLS000545091::PT91

SMILES: CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1

InChI Key: InChIKey=ASRSXDRAEGLYDZ-UHFFFAOYSA-N

Data: 2 KI  4 IC50

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 6 hits for monomerid = 190650   

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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-ACP reductase (FabI1) (Burkholderia pseudomallei)	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	25	-10.4	n/a	n/a	n/a	n/a	n/a	8.0	25
Stony Brook University					Assay Description Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...				Biochemistry 56: 1865-1878 (2017) Article DOI: 10.1021/acs.biochem.6b01048 BindingDB Entry DOI: 10.7270/Q2NP239F
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-ACP reductase T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria))	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg					Assay Description IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...				Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3
					More data for this Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV) (Yersinia pestis (Enterobacteria))	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg					Assay Description IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...				Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3
					More data for this Ligand-Target Pair
15-Lipoxygenase (LoxA) (Pseudomonas aeruginosa)	BDBM190650 (LOX inhibitor, MLS000545091 | PT91) Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1 Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	7.0	25
University of California, Santa Cruz					Assay Description The one-point inhibition percentages were determined for human LOX inhibitors by following the formation of the conjugated diene product at 234 nm (&...				Biochemistry 55: 3329-40 (2016) Article DOI: 10.1021/acs.biochem.6b00338 BindingDB Entry DOI: 10.7270/Q21N7ZXT
					More data for this Ligand-Target Pair