BDBM50028604 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL171757

SMILES: CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=GMHRENKQRXMRLD-UHFFFAOYSA-N

Data: 1 KI  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 3 hits for monomerid = 50028604   

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 (Mus musculus (Mouse))	BDBM50028604 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amin...) Show SMILES CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H36N8O5/c1-2-3-4-5-6-7-14-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-10-8-17(9-11-19)25(38)32-20(26(39)40)12-13-21(36)37/h8-11,15,20H,2-7,12-14,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50028604 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amin...) Show SMILES CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H36N8O5/c1-2-3-4-5-6-7-14-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-10-8-17(9-11-19)25(38)32-20(26(39)40)12-13-21(36)37/h8-11,15,20H,2-7,12-14,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50028604 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-octyl-amin...) Show SMILES CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C27H36N8O5/c1-2-3-4-5-6-7-14-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-10-8-17(9-11-19)25(38)32-20(26(39)40)12-13-21(36)37/h8-11,15,20H,2-7,12-14,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate synthase				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair