Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50027656' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113218 BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Thymidylate synthase
(Escherichia coli) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| US Patent
| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University of the Holy Ghost
US Patent
| Assay Description Inhibition of various kinase enzyme. |
US Patent US9422297 (2016)
BindingDB Entry DOI: 10.7270/Q2MC8XX9 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| PDB US Patent
| n/a | n/a | 2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University of the Holy Ghost
US Patent
| Assay Description Inhibition of various kinase enzyme. |
US Patent US9422297 (2016)
BindingDB Entry DOI: 10.7270/Q2MC8XX9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |