BDBM50236323 CHEMBL4070144

SMILES: Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1

InChI Key: InChIKey=YBOZWIZDMDWZAH-OUKQBFOZSA-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 = 50236323   

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)	BDBM50236323 (CHEMBL4070144) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:34,t:1| Show InChI InChI=1S/C25H29N5O3/c26-23-28-24(27)30(25(29-23)14-4-5-15-25)33-17-7-16-32-21-11-6-10-20(18-21)22(31)13-12-19-8-2-1-3-9-19/h1-3,6,8-13,18H,4-5,7,14-17H2,(H4,26,27,28,29)/b13-12+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+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 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)	BDBM50236323 (CHEMBL4070144) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:34,t:1| Show InChI InChI=1S/C25H29N5O3/c26-23-28-24(27)30(25(29-23)14-4-5-15-25)33-17-7-16-32-21-11-6-10-20(18-21)22(31)13-12-19-8-2-1-3-9-19/h1-3,6,8-13,18H,4-5,7,14-17H2,(H4,26,27,28,29)/b13-12+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+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))	BDBM50236323 (CHEMBL4070144) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:34,t:1| Show InChI InChI=1S/C25H29N5O3/c26-23-28-24(27)30(25(29-23)14-4-5-15-25)33-17-7-16-32-21-11-6-10-20(18-21)22(31)13-12-19-8-2-1-3-9-19/h1-3,6,8-13,18H,4-5,7,14-17H2,(H4,26,27,28,29)/b13-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibitory concentration against Farnesyltransferase for Farnesylation of H-ras protein InNIH 3T3 cells transformed with activated H-ras				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