BDBM18798 (2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}sulfanyl)phenyl]formamido}pentanedioic acid::Pyrrolo[2,3-d]pyrimidine analogue, 4
SMILES: CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Key: InChIKey=TXULAHBZZCHUNL-LBPRGKRZSA-N
Data: 4 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18798 ((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 420 | n/a | n/a | n/a | n/a | 7.4 | 30 |
Duquesne University | Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy... | J Med Chem 49: 1055-65 (2006) Article DOI: 10.1021/jm058276a BindingDB Entry DOI: 10.7270/Q2833Q90 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate Synthase (TS) (Escherichia coli) | BDBM18798 ((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University | Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi... | J Med Chem 49: 1055-65 (2006) Article DOI: 10.1021/jm058276a BindingDB Entry DOI: 10.7270/Q2833Q90 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate Reductase (DHFR) (Escherichia coli) | BDBM18798 ((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University | Assay Description DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy... | J Med Chem 49: 1055-65 (2006) Article DOI: 10.1021/jm058276a BindingDB Entry DOI: 10.7270/Q2833Q90 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Homo sapiens (Human)) | BDBM18798 ((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 90 | n/a | n/a | n/a | n/a | 7.4 | 30 |
Duquesne University | Assay Description TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi... | J Med Chem 49: 1055-65 (2006) Article DOI: 10.1021/jm058276a BindingDB Entry DOI: 10.7270/Q2833Q90 | |||||||||||
More data for this Ligand-Target Pair |