BDBM50538688 CHEMBL4642789

SMILES: COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1

InChI Key: InChIKey=BWTFPMWBBQNGJF-UHFFFAOYSA-N

Data: 3 KI  1 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 4 hits for monomerid = 50538688   

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 family 1 member A3 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020)
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020)
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	7.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...				ACS Med Chem Lett 11: 963-970 (2020)
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50538688 (CHEMBL4642789) Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1 Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control				ACS Med Chem Lett 11: 963-970 (2020)
					More data for this Ligand-Target Pair