BDBM50459593 CHEMBL4217452

SMILES: Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1

InChI Key: InChIKey=QSKYIEZFZIPLGJ-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 = 50459593   

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))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair