Found 28 hits Enz. Inhib. hit(s) with all data for entry = 50035638 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
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022231
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022234
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022235
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
PubMed
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022232
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022233
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022235
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022233
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022234
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022231
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022232
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50022235
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50022231
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50022233
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50022234
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50022232
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 640 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022237
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(CC3CC3)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H27N5O6/c26-25-28-19-8-3-15(11-18(19)23(34)29-25)13-30(12-14-1-2-14)17-6-4-16(5-7-17)22(33)27-20(24(35)36)9-10-21(31)32/h3-8,11,14,20H,1-2,9-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022235
(4-(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C43H49N9O18/c1-2-52(20-21-3-8-25-24(19-21)37(61)51-43(44)50-25)23-6-4-22(5-7-23)36(60)48-26(12-17-34(56)57)38(62)49-30(42(69)70)11-16-33(55)46-28(40(65)66)9-14-31(53)45-27(39(63)64)10-15-32(54)47-29(41(67)68)13-18-35(58)59/h1,3-8,19,26-30H,9-18,20H2,(H,45,53)(H,46,55)(H,47,54)(H,48,60)(H,49,62)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,44,50,51,61)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022231
(4-{4-[4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylm...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C38H42N8O15/c1-2-46(18-19-3-8-23-22(17-19)33(54)45-38(39)44-23)21-6-4-20(5-7-21)32(53)42-24(11-15-30(49)50)34(55)43-27(37(60)61)10-14-29(48)40-25(35(56)57)9-13-28(47)41-26(36(58)59)12-16-31(51)52/h1,3-8,17,24-27H,9-16,18H2,(H,40,48)(H,41,47)(H,42,53)(H,43,55)(H,49,50)(H,51,52)(H,56,57)(H,58,59)(H,60,61)(H3,39,44,45,54)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022236
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)Show SMILES CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H25N5O6/c1-2-3-12-30(14-15-4-9-19-18(13-15)23(34)29-25(26)28-19)17-7-5-16(6-8-17)22(33)27-20(24(35)36)10-11-21(31)32/h4-9,13,20H,10-12,14H2,1H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022233
(4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022232
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022234
(4-[4-(4-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmeth...)Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([O-])=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C33H35N7O12/c1-2-40(16-17-3-8-21-20(15-17)29(46)39-33(34)38-21)19-6-4-18(5-7-19)28(45)37-24(32(51)52)10-13-26(42)35-22(30(47)48)9-12-25(41)36-23(31(49)50)11-14-27(43)44/h1,3-8,15,22-24H,9-14,16H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/p-1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Lactobacillus casei) | BDBM50022237
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)Show SMILES Nc1nc2ccc(CN(CC3CC3)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H27N5O6/c26-25-28-19-8-3-15(11-18(19)23(34)29-25)13-30(12-14-1-2-14)17-6-4-16(5-7-17)22(33)27-20(24(35)36)9-10-21(31)32/h3-8,11,14,20H,1-2,9-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(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
PDB
PubMed
| n/a | n/a | 1.20E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Streptococcus faecium |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Lactobacillus casei) | 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 1.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Lactobacillus casei) | BDBM50022236
((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...)Show SMILES CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H25N5O6/c1-2-3-12-30(14-15-4-9-19-18(13-15)23(34)29-25(26)28-19)17-7-5-16(6-8-17)22(33)27-20(24(35)36)10-11-21(31)32/h4-9,13,20H,10-12,14H2,1H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei |
J Med Chem 29: 1754-60 (1986)
BindingDB Entry DOI: 10.7270/Q2K074VD |
More data for this
Ligand-Target Pair | |
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