BDBM223458 US9320722, CD5

SMILES: CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1

InChI Key: InChIKey=DYTAOBLFYFSLJB-UHFFFAOYSA-N

Data: 3 IC50

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 = 223458   

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
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM223458 (US9320722, CD5) Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1 Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM223458 (US9320722, CD5) Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1 Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM223458 (US9320722, CD5) Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1 Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair