BDBM50236320 CHEMBL4091106

SMILES: Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1

InChI Key: InChIKey=XGIGOJCKDMJDKY-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 = 50236320   

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)	BDBM50236320 (CHEMBL4091106) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:35,t:1| Show InChI InChI=1S/C26H31N5O3/c27-24-29-25(28)31(26(30-24)15-4-5-16-26)34-18-7-6-17-33-22-12-8-11-21(19-22)23(32)14-13-20-9-2-1-3-10-20/h1-3,8-14,19H,4-7,15-18H2,(H4,27,28,29,30)/b14-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50236320 (CHEMBL4091106) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:35,t:1| Show InChI InChI=1S/C26H31N5O3/c27-24-29-25(28)31(26(30-24)15-4-5-16-26)34-18-7-6-17-33-22-12-8-11-21(19-22)23(32)14-13-20-9-2-1-3-10-20/h1-3,8-14,19H,4-7,15-18H2,(H4,27,28,29,30)/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 Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibitory concentration was evaluated against Farnesyltransferase in the farnesylation of H-ras protein				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)	BDBM50236320 (CHEMBL4091106) Show SMILES Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(c2)C(=O)\C=C\c2ccccc2)C(N)=N1 |c:35,t:1| Show InChI InChI=1S/C26H31N5O3/c27-24-29-25(28)31(26(30-24)15-4-5-16-26)34-18-7-6-17-33-22-12-8-11-21(19-22)23(32)14-13-20-9-2-1-3-10-20/h1-3,8-14,19H,4-7,15-18H2,(H4,27,28,29,30)/b14-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand				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