Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50008846 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
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| 0.0380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077798
(2-{4-[(3-Carboxy-propyl)-(2,4-diamino-pteridin-6-y...)Show SMILES Nc1nc(N)c2nc(CN(CCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C23H26N8O7/c24-19-18-20(30-23(25)29-19)26-10-13(27-18)11-31(9-1-2-16(32)33)14-5-3-12(4-6-14)21(36)28-15(22(37)38)7-8-17(34)35/h3-6,10,15H,1-2,7-9,11H2,(H,28,36)(H,32,33)(H,34,35)(H,37,38)(H4,24,25,26,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.107 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077796
(2-{4-[(4-Carboxy-butyl)-(2,4-diamino-pteridin-6-yl...)Show SMILES Nc1nc(N)c2nc(CN(CCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C24H28N8O7/c25-20-19-21(31-24(26)30-20)27-11-14(28-19)12-32(10-2-1-3-17(33)34)15-6-4-13(5-7-15)22(37)29-16(23(38)39)8-9-18(35)36/h4-7,11,16H,1-3,8-10,12H2,(H,29,37)(H,33,34)(H,35,36)(H,38,39)(H4,25,26,27,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
PubMed
| 0.179 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077799
(2-{4-[(5-Carboxy-pentyl)-(2,4-diamino-pteridin-6-y...)Show SMILES Nc1nc(N)c2nc(CN(CCCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C25H30N8O7/c26-21-20-22(32-25(27)31-21)28-12-15(29-20)13-33(11-3-1-2-4-18(34)35)16-7-5-14(6-8-16)23(38)30-17(24(39)40)9-10-19(36)37/h5-8,12,17H,1-4,9-11,13H2,(H,30,38)(H,34,35)(H,36,37)(H,39,40)(H4,26,27,28,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.183 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077796
(2-{4-[(4-Carboxy-butyl)-(2,4-diamino-pteridin-6-yl...)Show SMILES Nc1nc(N)c2nc(CN(CCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C24H28N8O7/c25-20-19-21(31-24(26)30-20)27-11-14(28-19)12-32(10-2-1-3-17(33)34)15-6-4-13(5-7-15)22(37)29-16(23(38)39)8-9-18(35)36/h4-7,11,16H,1-3,8-10,12H2,(H,29,37)(H,33,34)(H,35,36)(H,38,39)(H4,25,26,27,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077799
(2-{4-[(5-Carboxy-pentyl)-(2,4-diamino-pteridin-6-y...)Show SMILES Nc1nc(N)c2nc(CN(CCCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C25H30N8O7/c26-21-20-22(32-25(27)31-21)28-12-15(29-20)13-33(11-3-1-2-4-18(34)35)16-7-5-14(6-8-16)23(38)30-17(24(39)40)9-10-19(36)37/h5-8,12,17H,1-4,9-11,13H2,(H,30,38)(H,34,35)(H,36,37)(H,39,40)(H4,26,27,28,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077798
(2-{4-[(3-Carboxy-propyl)-(2,4-diamino-pteridin-6-y...)Show SMILES Nc1nc(N)c2nc(CN(CCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C23H26N8O7/c24-19-18-20(30-23(25)29-19)26-10-13(27-18)11-31(9-1-2-16(32)33)14-5-3-12(4-6-14)21(36)28-15(22(37)38)7-8-17(34)35/h3-6,10,15H,1-2,7-9,11H2,(H,28,36)(H,32,33)(H,34,35)(H,37,38)(H4,24,25,26,29,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077794
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(3-ethoxyc...)Show SMILES CCOC(=O)CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C29H38N8O7/c1-4-42-22(38)8-7-15-37(17-19-16-32-26-24(33-19)25(30)35-29(31)36-26)20-11-9-18(10-12-20)27(40)34-21(28(41)44-6-3)13-14-23(39)43-5-2/h9-12,16,21H,4-8,13-15,17H2,1-3H3,(H,34,40)(H4,30,31,32,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077797
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(4-ethoxyc...)Show SMILES CCOC(=O)CCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C30H40N8O7/c1-4-43-23(39)9-7-8-16-38(18-20-17-33-27-25(34-20)26(31)36-30(32)37-27)21-12-10-19(11-13-21)28(41)35-22(29(42)45-6-3)14-15-24(40)44-5-2/h10-13,17,22H,4-9,14-16,18H2,1-3H3,(H,35,41)(H4,31,32,33,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077795
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(5-ethoxyc...)Show SMILES CCOC(=O)CCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C31H42N8O7/c1-4-44-24(40)10-8-7-9-17-39(19-21-18-34-28-26(35-21)27(32)37-31(33)38-28)22-13-11-20(12-14-22)29(42)36-23(30(43)46-6-3)15-16-25(41)45-5-2/h11-14,18,23H,4-10,15-17,19H2,1-3H3,(H,36,42)(H4,32,33,34,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077794
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(3-ethoxyc...)Show SMILES CCOC(=O)CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C29H38N8O7/c1-4-42-22(38)8-7-15-37(17-19-16-32-26-24(33-19)25(30)35-29(31)36-26)20-11-9-18(10-12-20)27(40)34-21(28(41)44-6-3)13-14-23(39)43-5-2/h9-12,16,21H,4-8,13-15,17H2,1-3H3,(H,34,40)(H4,30,31,32,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 133 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077797
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(4-ethoxyc...)Show SMILES CCOC(=O)CCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C30H40N8O7/c1-4-43-23(39)9-7-8-16-38(18-20-17-33-27-25(34-20)26(31)36-30(32)37-27)21-12-10-19(11-13-21)28(41)35-22(29(42)45-6-3)14-15-24(40)44-5-2/h10-13,17,22H,4-9,14-16,18H2,1-3H3,(H,35,41)(H4,31,32,33,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 453 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50077795
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-(5-ethoxyc...)Show SMILES CCOC(=O)CCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)OCC)C(=O)OCC Show InChI InChI=1S/C31H42N8O7/c1-4-44-24(40)10-8-7-9-17-39(19-21-18-34-28-26(35-21)27(32)37-31(33)38-28)22-13-11-20(12-14-22)29(42)36-23(30(43)46-6-3)15-16-25(41)45-5-2/h11-14,18,23H,4-10,15-17,19H2,1-3H3,(H,36,42)(H4,32,33,34,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 485 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiff University
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase in humans |
Bioorg Med Chem Lett 9: 1463-8 (1999)
BindingDB Entry DOI: 10.7270/Q2BZ657V |
More data for this
Ligand-Target Pair | |
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