BDBM50100249 2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::CHEMBL61708

SMILES: Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1

InChI Key: InChIKey=CPXNAWWJUOPIJB-LBPRGKRZSA-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 = 50100249   

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 (Escherichia coli)	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidylate synthase				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against recombinant Pneumocystis carinii TS				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (DHFR) (Toxoplasma gondii)	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against Toxoplasma gondii dihydrofolate reductase				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against human dihydrofolate reductase				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against human thymidylate synthase				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50100249 (2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...) Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory activity against recombinant Escherichia coli dihydrofolate reductase				J Med Chem 44: 1993-2003 (2001) BindingDB Entry DOI: 10.7270/Q2CJ8F6N
					More data for this Ligand-Target Pair