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BDBM207994 ML349-sulfoxide

SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1

InChI Key: InChIKey=HKXSZDJAGFUEDA-UHFFFAOYNA-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 = 207994   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Acyl-protein thioesterase 2 (APT2 S122A)


(Homo sapiens (Human))
BDBM207994
PNG
(ML349-sulfoxide)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1
Show InChI InChI=1/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10E+3 2.60E+3n/an/an/an/a25



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))
BDBM207994
PNG
(ML349-sulfoxide)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1
Show InChI InChI=1/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4 5.20E+3n/an/an/an/a25



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