BDBM50016460 (S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid::CHEMBL296373::Edatrexate::GNF-Pf-63::TCMDC-137768

SMILES: CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=FSIRXIHZBIXHKT-MHTVFEQDSA-N

Data: 3 KI  9 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 12 hits for monomerid = 50016460   

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))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SRI International Curated by ChEMBL					Assay Description Concentration of the compound inhibiting dihydrofolate reductase derived from L1210 cells				J Med Chem 33: 212-5 (1990) BindingDB Entry DOI: 10.7270/Q2FX78FR
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SRI International Curated by ChEMBL					Assay Description Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)				J Med Chem 36: 2228-31 (1993) BindingDB Entry DOI: 10.7270/Q23N22FH
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SRI International Curated by ChEMBL					Assay Description Binding affinity of the compound towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand				J Med Chem 33: 212-5 (1990) BindingDB Entry DOI: 10.7270/Q2FX78FR
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Compound was tested for the inhibition of dihydrofolate reductase in P388 cells				J Med Chem 37: 1616-24 (1994) BindingDB Entry DOI: 10.7270/Q21G0MWV
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Compound was tested for the inhibition of dihydrofolate reductase in Bovine liver				J Med Chem 37: 1616-24 (1994) BindingDB Entry DOI: 10.7270/Q21G0MWV
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
University of South Alabama Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.				J Med Chem 34: 222-7 (1991) BindingDB Entry DOI: 10.7270/Q2XD10N1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents 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 of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 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 (Homo sapiens (Human))	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using DHFR as primary target				J Med Chem 37: 2167-74 (1994) BindingDB Entry DOI: 10.7270/Q2Q240W0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	9	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 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)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	9	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)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents 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 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)	BDBM50016460 ((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...) Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	30	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)