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7 similar compounds to monomer 50008291

Compile data set for download or QSAR
Wt: 426.4
BDBM50002473
Wt: 455.4
BDBM50023905
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Wt: 479.4
BDBM50023906
Wt: 426.4
BDBM50020108
Wt: 455.4
BDBM50022281
Wt: 478.4
BDBM50028603
Wt: 441.3
BDBM50367343
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50002473,50023905,50023906,50020108,50022281,50028603,50367343   
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
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028603
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023905
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML 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
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50002473
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity of the compound for hog liver Folyl-polyglutamate synthase was evaluated


J Med Chem 32: 1559-65 (1989)


Article DOI: 10.1021/jm00127a026
BindingDB Entry DOI: 10.7270/Q22806MJ
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50002473
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase


J Med Chem 35: 2002-6 (1992)


Article DOI: 10.1021/jm00089a009
BindingDB Entry DOI: 10.7270/Q2X9297Q
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50002473
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)
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5.90E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)


J Med Chem 35: 4078-85 (1992)


Article DOI: 10.1021/jm00100a013
BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))
BDBM50020108
PNG
(5-Amino-2-{4-[(2-amino-4-hydroxy-pteridin-6-ylmeth...)
Show SMILES NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)/t13-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against purified Folyl-polyglutamate synthase obtained from hog


J Med Chem 31: 1338-44 (1988)


Article DOI: 10.1021/jm00402a014
BindingDB Entry DOI: 10.7270/Q22J6CFD
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1A3


(Rattus norvegicus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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1.41E+4n/an/an/an/an/an/an/an/a



Kyoto University Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT-K1-expressing MDCK cells


J Pharmacol Exp Ther 293: 1034-9 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HFQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML 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


(Mus musculus)
BDBM50022281
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 810n/an/an/a7.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7


J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/a 2.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the alpha-Adrenoceptor pA2 blocking activity in vitro in rabbit thoracic aorta


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))
BDBM50023906
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
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n/an/a 5.50E+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
Dihydrofolate reductase


(Escherichia coli)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 4.40E+3n/an/an/a7.0n/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation constant at(Koff) Tyr-31 of dihydrofolate reductase (DHFR)


J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50022281
PNG
(2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
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n/an/a 6.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028603
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate synthase


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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n/an/an/a 4.80E+3n/an/an/a7.025



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7


J Med Chem 31: 129-37 (1988)


Article DOI: 10.1021/jm00396a019
BindingDB Entry DOI: 10.7270/Q2MP53VF
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023906
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from Lactobacillus casei


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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50028603
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...)
Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme


J Med Chem 25: 877-80 (1982)


Article DOI: 10.1021/jm00349a024
BindingDB Entry DOI: 10.7270/Q23F4Q6X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)