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5 similar compounds to monomer 50008295

Compile data set for download or QSAR
Wt: 440.4
BDBM50023900
Wt: 454.4
BDBM50023901
Wt: 477.4
BDBM50023903
Wt: 478.4
BDBM50023907
Wt: 440.4
BDBM50022388

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50023900,50023901,50023903,50023907,50022388   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022388
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a 1.40E+4n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


Article DOI: 10.1021/jm00396a022
BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023900
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)/t14-/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


Article DOI: 10.1021/jm00387a016
BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023901
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N6O6/c1-27(10-12-4-7-14-17(23-12)19(31)26-21(22)25-14)13-5-2-11(3-6-13)18(30)24-15(20(32)33)8-9-16(28)29/h2-7,15H,8-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)/t15-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


Article DOI: 10.1021/jm00387a016
BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50022388
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a 6.40E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


Article DOI: 10.1021/jm00396a022
BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023907
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c1-2-11-29(12-14-5-8-16-19(25-14)21(33)28-23(24)27-16)15-6-3-13(4-7-15)20(32)26-17(22(34)35)9-10-18(30)31/h1,3-8,17H,9-12H2,(H,26,32)(H,30,31)(H,34,35)(H3,24,27,28,33)/t17-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


Article DOI: 10.1021/jm00387a016
BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50022388
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


Article DOI: 10.1021/jm00396a022
BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022388
PNG
(2-{4-[(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-6-...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a 1.20E+4n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


Article DOI: 10.1021/jm00396a022
BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023903
PNG
(2-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmeth...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-11-30(12-14-5-8-16-19(26-14)20(24)29-23(25)28-16)15-6-3-13(4-7-15)21(33)27-17(22(34)35)9-10-18(31)32/h1,3-8,17H,9-12H2,(H,27,33)(H,31,32)(H,34,35)(H4,24,25,28,29)
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n/an/a 1.26E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


Article DOI: 10.1021/jm00387a016
BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair