Found 5 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50335530' 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 |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay |
Antimicrob Agents Chemother 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Bacillus anthracis) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB Article PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description Inhibition of Bacillus anthracis DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08 BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50335530
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:5| Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 1.10E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Oklahoma State University
Curated by ChEMBL
| Assay Description Inhibition of human DHFR |
Antimicrob Agents Chemother 53: 3065-73 (2009)
Article DOI: 10.1128/AAC.01666-08 BindingDB Entry DOI: 10.7270/Q2J67HXM |
More data for this Ligand-Target Pair | |