BDBM50016461 (S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid::CHEMBL293263::GNF-PF-173

SMILES: Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1

InChI Key: InChIKey=LGFLRHWJJKLPCC-ZDUSSCGKSA-N

Data: 6 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 6 hits for monomerid = 50016461   

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)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 5)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016461 ((S)-2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-ben...) Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 6)				J Med Chem 31: 181-5 (1988) BindingDB Entry DOI: 10.7270/Q2WS8S79
					More data for this Ligand-Target Pair				3D Structure (docked)