BDBM50236282 CHEMBL4104895

SMILES: Cl.CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(c1)C(=O)\C=C\c1ccccc1

InChI Key: InChIKey=AYAVEBPLSLPUBI-VAWYXSNFSA-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 = 50236282   

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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50236282 (CHEMBL4104895) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C22H25N5O3/c1-22(2)26-20(23)25-21(24)27(22)30-14-13-29-18-10-6-9-17(15-18)19(28)12-11-16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3,(H4,23,24,25,26)/b12-11+	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	36	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
Thioredoxin reductase 1, cytoplasmic (Rattus norvegicus)	BDBM50236282 (CHEMBL4104895) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C22H25N5O3/c1-22(2)26-20(23)25-21(24)27(22)30-14-13-29-18-10-6-9-17(15-18)19(28)12-11-16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3,(H4,23,24,25,26)/b12-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+4	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
Thioredoxin reductase 1, cytoplasmic (Rattus norvegicus)	BDBM50236282 (CHEMBL4104895) Show SMILES Cl.CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(c1)C(=O)\C=C\c1ccccc1 |t:3,6| Show InChI InChI=1S/C22H25N5O3/c1-22(2)26-20(23)25-21(24)27(22)30-14-13-29-18-10-6-9-17(15-18)19(28)12-11-16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3,(H4,23,24,25,26)/b12-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+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