BDBM304008 US10138242, Compound 97

SMILES: COc1ccc(CN2CCc3c(C2)c(nn3CCN)C(=O)NCc2cccc3ccccc23)c2ccccc12

InChI Key: InChIKey=WADXPVUOGGMXPD-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

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 3 hits for monomerid = 304008   

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
PEX14-PEX5 (Homo sapiens (Human))	BDBM304008 (US10138242, Compound 97) Show SMILES COc1ccc(CN2CCc3c(C2)c(nn3CCN)C(=O)NCc2cccc3ccccc23)c2ccccc12 Show InChI InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	n/a	n/a	1.98E+3	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The assay uses two types of beads: donor beads are coupled with streptavidin, and acceptor beads are coupled with an anti His-tag antibody. Upon exci...				US Patent US10138242 (2018) BindingDB Entry DOI: 10.7270/Q2QV3PKS
					More data for this Ligand-Target Pair
Peroxisomal membrane protein PEX14 (Homo sapiens (Human))	BDBM304008 (US10138242, Compound 97) Show SMILES COc1ccc(CN2CCc3c(C2)c(nn3CCN)C(=O)NCc2cccc3ccccc23)c2ccccc12 Show InChI InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a
Technische Universit£t M£nchen Curated by ChEMBL					Assay Description Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli B...				J Med Chem 63: 847-879 (2020) Article DOI: 10.1021/acs.jmedchem.9b01876
					More data for this Ligand-Target Pair
PEX14-PEX5 (Homo sapiens (Human))	BDBM304008 (US10138242, Compound 97) Show SMILES COc1ccc(CN2CCc3c(C2)c(nn3CCN)C(=O)NCc2cccc3ccccc23)c2ccccc12 Show InChI InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description Antitrypanosomal activity was tested on T. brucei brucei bloodstream from parasites (strain¿Lister 427, VATMITat 1.2). Stock solutions of compounds (...				US Patent US10138242 (2018) BindingDB Entry DOI: 10.7270/Q2QV3PKS
					More data for this Ligand-Target Pair