Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Trifunctional purine biosynthetic protein adenosine-3' and Ligand = 'BDBM50543846'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50543846 (CHEMBL4641908) Show SMILES Nc1nc2[nH]c(CCCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H24N6O7/c23-22-26-18-15(20(33)27-22)10-13(24-18)2-1-9-28(11-29)14-5-3-12(4-6-14)19(32)25-16(21(34)35)7-8-17(30)31/h3-6,10-11,16H,1-2,7-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115544 BindingDB Entry DOI: 10.7270/Q29Z98G2
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50543846 (CHEMBL4641908) Show SMILES Nc1nc2[nH]c(CCCN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C22H24N6O7/c23-22-26-18-15(20(33)27-22)10-13(24-18)2-1-9-28(11-29)14-5-3-12(4-6-14)19(32)25-16(21(34)35)7-8-17(30)31/h3-6,10-11,16H,1-2,7-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by C...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115544 BindingDB Entry DOI: 10.7270/Q29Z98G2
					More data for this Ligand-Target Pair