BDBM50016803 CHEMBL3274179

SMILES: CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=HSPOLTOVKJJDMF-PYMCNQPYSA-N

Data: 2 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 2 hits for monomerid = 50016803   

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 (Lactobacillus casei)	BDBM50016803 (CHEMBL3274179) Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase				J Med Chem 20: 1323-7 (1977) BindingDB Entry DOI: 10.7270/Q2SX6FRK
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50016803 (CHEMBL3274179) Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase				J Med Chem 20: 1323-7 (1977) BindingDB Entry DOI: 10.7270/Q2SX6FRK
					More data for this Ligand-Target Pair