BDBM50459587 CHEMBL4218920

SMILES: Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1

InChI Key: InChIKey=BXBISRAIFJWVDF-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 = 50459587   

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))	BDBM50459587 (CHEMBL4218920) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)| Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)27-21(28)18-10-26(17-11-29-12-17)25-20(18)24-22(27)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	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
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459587 (CHEMBL4218920) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)| Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)27-21(28)18-10-26(17-11-29-12-17)25-20(18)24-22(27)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	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
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459587 (CHEMBL4218920) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)| Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)27-21(28)18-10-26(17-11-29-12-17)25-20(18)24-22(27)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	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