BDBM50028106 CHEMBL46945::diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,2-d]pyrimidin-6-ylmethyl(nitroso)amino]phenylcarboxamido}pentanedioate

SMILES: CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC

InChI Key: InChIKey=ARYXVSBYFJYSSQ-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50028106   

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
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50028106 (CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)				J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50028106 (CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...) Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)				J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ
					More data for this Ligand-Target Pair