Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50032920 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
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| CHEMBL
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| 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) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
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PC cid
PC sid
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| Article
PubMed
| 2.80 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
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| 3.5 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18069
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | PDB
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| 4.40 | 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) | BDBM18070
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) | PDB
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| n/a | n/a | 2.20 | 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) | BDBM18070
(5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) | PDB
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| n/a | n/a | 2.20 | 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) | BDBM50336514
((S)-Iclaprim | CHEMBL1673303)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@@H](Oc2c1OC)C1CC1 |r,c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1 | PDB
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| n/a | n/a | 2.40 | 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) | BDBM50336513
((R)-Iclaprim | 5-[[(2R)-2-cyclopropyl-7,8-dimethox...)Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=C[C@H](Oc2c1OC)C1CC1 |r,c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1 | PDB
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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
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| CHEMBL
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| 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
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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) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
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PC cid
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PubMed
| n/a | n/a | 9.40 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
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| n/a | n/a | 9.40 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
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| n/a | n/a | 11.5 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM50336512
((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1 | PDB
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| n/a | n/a | 11.5 | 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 (docked) |
Dihydrofolate reductase
(Staphylococcus aureus) | BDBM18069
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | PDB
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| n/a | n/a | 14.4 | 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) | BDBM25826
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r| Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 | PDB
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| DrugBank
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Article
PubMed
| n/a | n/a | 61 | 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) | BDBM50298821
((S)-5-(3-(2-methoxy-2',6'-dimethylbiphenyl-4-yl)bu...)Show SMILES COc1cc(ccc1-c1c(C)cccc1C)[C@H](C)C#Cc1c(C)nc(N)nc1N |r,wU:16.18,(1.34,-3.46,;2.67,-2.68,;2.66,-1.15,;1.33,-.38,;1.32,1.16,;2.64,1.94,;3.98,1.18,;4,-.37,;5.33,-1.13,;6.65,-.35,;6.63,1.19,;7.99,-1.1,;8,-2.65,;6.67,-3.43,;5.33,-2.67,;4,-3.44,;-.01,1.92,;-.02,3.46,;-1.34,1.14,;-2.67,.36,;-4,-.41,;-4,-1.96,;-2.66,-2.73,;-5.33,-2.73,;-6.67,-1.96,;-8,-2.73,;-6.67,-.42,;-5.34,.35,;-5.34,1.89,)| Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 61 | 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 (docked) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50294211
(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy...)Show SMILES CCCC1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(O)c1OC |c:5| Show InChI InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
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 54: 3825-33 (2010)
Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604 |
More data for this
Ligand-Target Pair | |
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