BDBM207995 ML349-thioether

SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1

InChI Key: InChIKey=HIXBVFHKPHVJKC-UHFFFAOYSA-N

Data: 2 IC50  2 Kd

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 = 207995   

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
Acyl-protein thioesterase 2 (APT2 S122A) (Homo sapiens (Human))	BDBM207995 (ML349-thioether) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3	PDB GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	>1.00E+4	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207995 (ML349-thioether) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	>1.00E+4	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair