BDBM50016798 CHEMBL3273854

SMILES: CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=GOSZVQOYLQTNJQ-DEOSSOPVSA-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 = 50016798   

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)	BDBM50016798 (CHEMBL3273854) Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3| Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4.50E+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)	BDBM50016798 (CHEMBL3273854) Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3| Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.60E+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