BDBM50236289 CHEMBL4082453

SMILES: Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(c1)C(=O)\C=C\c1ccccc1

InChI Key: InChIKey=RPHQSIUUUATWHN-BUHFOSPRSA-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 = 50236289   

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
Thioredoxin reductase 1, cytoplasmic (Rattus norvegicus)	BDBM50236289 (CHEMBL4082453) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C24H29N5O3/c1-24(2)28-22(25)27-23(26)29(24)32-16-7-6-15-31-20-12-8-11-19(17-20)21(30)14-13-18-9-4-3-5-10-18/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H4,25,26,27,28)/b14-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay				J Med Chem 60: 1734-1745 (2017) Article DOI: 10.1021/acs.jmedchem.6b01253 BindingDB Entry DOI: 10.7270/Q2FJ2K2V
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Rattus norvegicus)	BDBM50236289 (CHEMBL4082453) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C24H29N5O3/c1-24(2)28-22(25)27-23(26)29(24)32-16-7-6-15-31-20-12-8-11-19(17-20)21(30)14-13-18-9-4-3-5-10-18/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H4,25,26,27,28)/b14-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay				J Med Chem 60: 1734-1745 (2017) Article DOI: 10.1021/acs.jmedchem.6b01253 BindingDB Entry DOI: 10.7270/Q2FJ2K2V
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50236289 (CHEMBL4082453) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C24H29N5O3/c1-24(2)28-22(25)27-23(26)29(24)32-16-7-6-15-31-20-12-8-11-19(17-20)21(30)14-13-18-9-4-3-5-10-18/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H4,25,26,27,28)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric...				J Med Chem 60: 1734-1745 (2017) Article DOI: 10.1021/acs.jmedchem.6b01253 BindingDB Entry DOI: 10.7270/Q2FJ2K2V
					More data for this Ligand-Target Pair