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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'colwell' and Initial = 'wt'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(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
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0.00600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008287
PNG
(2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N6O5/c1-11(8-12-9-15-18(23)27-22(24)28-19(15)25-10-12)13-2-4-14(5-3-13)20(31)26-16(21(32)33)6-7-17(29)30/h2-5,9-11,16H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,25,27,28)
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0.00700n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008285
PNG
(2-{4-[1-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylme...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26N6O5/c1-2-13(9-12-10-16-19(24)28-23(25)29-20(16)26-11-12)14-3-5-15(6-4-14)21(32)27-17(22(33)34)7-8-18(30)31/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0130n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008286
PNG
(2-[4-(1,3-Diamino-7,8,9,10-tetrahydro-pyrimido[4,5...)
Show SMILES Nc1nc(N)c2c3CCC(Cc3cnc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N6O5/c24-19-18-15-6-5-13(9-14(15)10-26-20(18)29-23(25)28-19)11-1-3-12(4-2-11)21(32)27-16(22(33)34)7-8-17(30)31/h1-4,10,13,16H,5-9H2,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,26,28,29)
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0.0170n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine leukemia cells.


J Med Chem 35: 320-4 (1992)


BindingDB Entry DOI: 10.7270/Q2WQ02RM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50010932
PNG
((10-DA, 10-Deazaminopterin)2-{4-[2-(2,4-Diamino-pt...)
Show SMILES Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
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3.60n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50025009
PNG
(2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl...)
Show SMILES CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10(8-13-9-24-18-16(25-13)17(22)27-21(23)28-18)11-2-4-12(5-3-11)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9-10,14H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
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4.10n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016460
PNG
((S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-prop...)
Show SMILES CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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4.80n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(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
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5.80n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044421
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-butyl]-b...)
Show SMILES CCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H27N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
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9.20n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044420
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-but-3-yn...)
Show SMILES Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
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18n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50044419
PNG
(2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-hexyl]-b...)
Show SMILES CCCCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31N7O5/c1-2-3-4-5-16(12-17-13-28-22-20(29-17)21(26)31-25(27)32-22)14-6-8-15(9-7-14)23(35)30-18(24(36)37)10-11-19(33)34/h6-9,13,16,18H,2-5,10-12H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,28,31,32)
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>1.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)


J Med Chem 36: 2228-31 (1993)


BindingDB Entry DOI: 10.7270/Q23N22FH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(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
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(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
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n/an/a 16n/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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022240
PNG
(2-[4-(7,9-Diamino-1,2,3,3a,4,5-hexahydro-6,8,9b-tr...)
Show SMILES Nc1nc(N)c2N3CC(CC3CCc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N6O5/c23-19-18-15(26-22(24)27-19)6-5-14-9-13(10-28(14)18)11-1-3-12(4-2-11)20(31)25-16(21(32)33)7-8-17(29)30/h1-4,13-14,16H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022239
PNG
(2-[4-(7,9-Diamino-1-oxo-1,2,3,3a,4,5-hexahydro-6,8...)
Show SMILES Nc1nc(N)c2N3C(CC(C3=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C22H24N6O6/c23-18-17-14(26-22(24)27-18)6-5-12-9-13(20(32)28(12)17)10-1-3-11(4-2-10)19(31)25-15(21(33)34)7-8-16(29)30/h1-4,12-13,15H,5-9H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50022390
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pter...)
Show SMILES Nc1nc2NCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Escherichia coli


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
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)


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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50022386
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES Nc1nc2CCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
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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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50022387
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyrido...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N6O6/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/h1-4,12,14,22-23H,5-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM18050
PNG
(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
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM18050
PNG
(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
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50022387
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyrido...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N6O6/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/h1-4,12,14,22-23H,5-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50022386
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES Nc1nc2CCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50022385
PNG
(2-{4-[2-(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-...)
Show SMILES Nc1nc2ccc(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H22N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-6,15,23H,7-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against AICAR formyltransferase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50022385
PNG
(2-{4-[2-(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-...)
Show SMILES Nc1nc2ccc(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H22N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-6,15,23H,7-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against GAR transformylase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


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


(Lactobacillus casei)
BDBM50022387
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyrido...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N6O6/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/h1-4,12,14,22-23H,5-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a 5.50E+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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022387
PNG
(2-{4-[(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyrido...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N6O6/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/h1-4,12,14,22-23H,5-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)
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n/an/a 7.50E+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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18050
PNG
(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
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SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Lactobacillus casei


J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18050
PNG
(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
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thymidylate synthase (TS) derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022385
PNG
(2-{4-[2-(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-...)
Show SMILES Nc1nc2ccc(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H22N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-6,15,23H,7-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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n/an/a 1.60E+5n/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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022239
PNG
(2-[4-(7,9-Diamino-1-oxo-1,2,3,3a,4,5-hexahydro-6,8...)
Show SMILES Nc1nc(N)c2N3C(CC(C3=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C22H24N6O6/c23-18-17-14(26-22(24)27-18)6-5-12-9-13(20(32)28(12)17)10-1-3-11(4-2-10)19(31)25-15(21(33)34)7-8-16(29)30/h1-4,12-13,15H,5-9H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27)
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thymidylate synthase (TS) derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022385
PNG
(2-{4-[2-(2-Amino-4-hydroxy-pyrido[3,2-d]pyrimidin-...)
Show SMILES Nc1nc2ccc(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H22N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-6,15,23H,7-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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n/an/a 2.20E+5n/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)


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


(Lactobacillus casei)
BDBM50022386
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES Nc1nc2CCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
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n/an/a 2.30E+5n/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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022386
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pyri...)
Show SMILES Nc1nc2CCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-4,13,15,23-24H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.40E+5n/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)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022240
PNG
(2-[4-(7,9-Diamino-1,2,3,3a,4,5-hexahydro-6,8,9b-tr...)
Show SMILES Nc1nc(N)c2N3CC(CC3CCc2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H26N6O5/c23-19-18-15(26-22(24)27-19)6-5-14-9-13(10-28(14)18)11-1-3-12(4-2-11)20(31)25-16(21(32)33)7-8-17(29)30/h1-4,13-14,16H,5-10H2,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of thymidylate synthase (TS) derived from Lactobacillus casei


J Med Chem 29: 1786-9 (1986)


BindingDB Entry DOI: 10.7270/Q27H1HMM
More data for this
Ligand-Target Pair