BDBM50022240 2-[4-(7,9-Diamino-1,2,3,3a,4,5-hexahydro-6,8,9b-triaza-cyclopenta[a]naphthalen-2-yl)-benzoylamino]-pentanedioic acid::CHEMBL49022

SMILES: Nc1nc(N)c2N3CC(CC3CCc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=LCGIJUUGFUFBDH-UHFFFAOYSA-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 = 50022240   

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 (TS) (Lactobacillus casei)	BDBM50022240 (2-[4-(7,9-Diamino-1,2,3,3a,4,5-hexahydro-6,8,9b-tr...) Show SMILES Nc1nc(N)c2N3CC(CC3CCc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H26N6O5/c23-19-18-15(26-22(24)27-19)6-5-14-9-13(10-28(14)18)11-1-3-12(4-2-11)20(31)25-16(21(32)33)7-8-17(29)30/h1-4,13-14,16H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of thymidylate synthase (TS) derived from Lactobacillus casei				J Med Chem 29: 1786-9 (1986) BindingDB Entry DOI: 10.7270/Q27H1HMM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50022240 (2-[4-(7,9-Diamino-1,2,3,3a,4,5-hexahydro-6,8,9b-tr...) Show SMILES Nc1nc(N)c2N3CC(CC3CCc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H26N6O5/c23-19-18-15(26-22(24)27-19)6-5-14-9-13(10-28(14)18)11-1-3-12(4-2-11)20(31)25-16(21(32)33)7-8-17(29)30/h1-4,13-14,16H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei				J Med Chem 29: 1786-9 (1986) BindingDB Entry DOI: 10.7270/Q27H1HMM
					More data for this Ligand-Target Pair