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
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]...) | 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]...) | 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]...) | 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]...) | 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]...) | 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]...) | 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 |