BindingDB PrimarySearch

BDBM50022736 2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl]-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[3,2-d]pyrimidin-6-ylmethyl}-amino)-benzoylamino]-pentanedioic acid::2-{[4-({[2-amino-4-hydroxy-5-({1-[(2R,4R,5R)-4-hydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)-5H,6H,7H,8H-pyrido[3,2-d]pyrimidin-6-yl]methyl}amino)phenyl]formamido}pentanedioate::CHEMBL2368783::thvmidvlate svnthase inhibitor 2

SMILES: Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1

InChI Key: InChIKey=SCFXNVIWVSBPLO-WMGAJAHGSA-N

Data: 2 KI 2 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50022736
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Show InChI	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	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
University of Utah Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Show InChI	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	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP]				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
University of Utah Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Show InChI	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	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
University of Utah Curated by ChEMBL					More data for this Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50022736 (2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...) Show SMILES Show InChI	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	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Competitive inhibition of the human thymidylate synthase at 600 uM as Ki(slope) of 5,10-CH2-H4PteGlu				J Med Chem 31: 2126-32 (1988) BindingDB Entry DOI: 10.7270/Q26H4J0S
University of Utah Curated by ChEMBL					More data for this Ligand-Target Pair