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Compile Data Set for Download or QSAR

Found 176 hits from Aston University   
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
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185167
PNG
((4-Methoxycarbonylphenyl)methyl 4-[2-[(2-bromoacet...)
Show SMILES COC(=O)c1ccc(COC(=O)N2CCN(CC2)C(=O)CNC(=O)CBr)cc1
Show InChI InChI=1S/C18H22BrN3O6/c1-27-17(25)14-4-2-13(3-5-14)12-28-18(26)22-8-6-21(7-9-22)16(24)11-20-15(23)10-19/h2-5H,6-12H2,1H3,(H,20,23)
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n/an/a 2.10n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185170
PNG
(N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-o...)
Show SMILES BrCC(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H28BrN3O3/c20-11-16(24)21-12-17(25)22-1-3-23(4-2-22)18(26)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1-12H2,(H,21,24)
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n/an/a 3.90n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185175
PNG
(1-Adamantylmethyl 4-[2-[(2-bromoacetyl)amino]acety...)
Show SMILES BrCC(=O)NCC(=O)N1CCN(CC1)C(=O)OCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H30BrN3O4/c21-11-17(25)22-12-18(26)23-1-3-24(4-2-23)19(27)28-13-20-8-14-5-15(9-20)7-16(6-14)10-20/h14-16H,1-13H2,(H,22,25)
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n/an/a 6.29n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185166
PNG
((6-Methoxycarbonyl-2-naphthyl)methyl 4-[2-[(2-chlo...)
Show SMILES COC(=O)c1ccc2cc(COC(=O)N3CCN(CC3)C(=O)CNC(=O)CCl)ccc2c1
Show InChI InChI=1S/C22H24ClN3O6/c1-31-21(29)18-5-4-16-10-15(2-3-17(16)11-18)14-32-22(30)26-8-6-25(7-9-26)20(28)13-24-19(27)12-23/h2-5,10-11H,6-9,12-14H2,1H3,(H,24,27)
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n/an/a 6.65n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185171
PNG
(N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-o...)
Show SMILES ClCC(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H28ClN3O3/c20-11-16(24)21-12-17(25)22-1-3-23(4-2-22)18(26)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1-12H2,(H,21,24)
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n/an/a 8.75n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50059949
PNG
(5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidin...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185163
PNG
((6-Methoxycarbonyl-2-naphthyl)methyl 4-[2-[(2-brom...)
Show SMILES COC(=O)c1ccc2cc(COC(=O)N3CCN(CC3)C(=O)CNC(=O)CBr)ccc2c1
Show InChI InChI=1S/C22H24BrN3O6/c1-31-21(29)18-5-4-16-10-15(2-3-17(16)11-18)14-32-22(30)26-8-6-25(7-9-26)20(28)13-24-19(27)12-23/h2-5,10-11H,6-9,12-14H2,1H3,(H,24,27)
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n/an/a 15n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405803
PNG
(CHEMBL309743)
Show SMILES CCN(Cc1ccccc1)c1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C21H24N6O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-11-17(18(12-15)27(28)29)26(4-2)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H4,22,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405793
PNG
(CHEMBL312667)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O3/c1-3-15-18(19(21)25-20(22)24-15)13-6-9-16(17(10-13)26(27)28)23-11-12-4-7-14(29-2)8-5-12/h4-10,23H,3,11H2,1-2H3,(H4,21,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185160
PNG
(2-Naphthylmethyl 4-[2-[(2-bromoacetyl)amino]acetyl...)
Show SMILES BrCC(=O)NCC(=O)N1CCN(CC1)C(=O)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C20H22BrN3O4/c21-12-18(25)22-13-19(26)23-7-9-24(10-8-23)20(27)28-14-15-5-6-16-3-1-2-4-17(16)11-15/h1-6,11H,7-10,12-14H2,(H,22,25)
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n/an/a 29n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405804
PNG
(CHEMBL312232)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-2-15-18(19(21)25-20(22)24-15)14-8-9-16(17(12-14)26(27)28)23-11-10-13-6-4-3-5-7-13/h3-9,12,23H,2,10-11H2,1H3,(H4,21,22,24,25)
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n/an/a 70n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50058408
PNG
(5-(4-Chloro-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H12ClN5O2/c1-2-8-10(11(14)17-12(15)16-8)6-3-4-7(13)9(5-6)18(19)20/h3-5H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 80n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405832
PNG
(CHEMBL79407)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(N)c1
Show InChI InChI=1S/C20H24N6/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-17(15(21)11-14)26(2)12-13-7-5-4-6-8-13/h4-11H,3,12,21H2,1-2H3,(H4,22,23,24,25)
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n/an/a 100n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185173
PNG
(N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-o...)
Show SMILES C=CC(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H29N3O3/c1-2-17(24)21-13-18(25)22-3-5-23(6-4-22)19(26)20-10-14-7-15(11-20)9-16(8-14)12-20/h2,14-16H,1,3-13H2,(H,21,24)
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n/an/a 125n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405809
PNG
(CHEMBL310062)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H16N6O2/c1-3-8-11(12(14)18-13(15)17-8)7-4-5-9(16-2)10(6-7)19(20)21/h4-6,16H,3H2,1-2H3,(H4,14,15,17,18)
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n/an/a 150n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405790
PNG
(CHEMBL81493)
Show SMILES CCNc1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C14H18N6O2/c1-3-9-12(13(15)19-14(16)18-9)8-5-6-10(17-4-2)11(7-8)20(21)22/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18,19)
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n/an/a 160n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405816
PNG
(CHEMBL79243)
Show SMILES CCCCNc1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C16H22N6O2/c1-3-5-8-19-12-7-6-10(9-13(12)22(23)24)14-11(4-2)20-16(18)21-15(14)17/h6-7,9,19H,3-5,8H2,1-2H3,(H4,17,18,20,21)
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n/an/a 170n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405829
PNG
(CHEMBL312785)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)25-20(22)24-15)14-9-10-16(17(11-14)26(27)28)23-12(2)13-7-5-4-6-8-13/h4-12,23H,3H2,1-2H3,(H4,21,22,24,25)
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n/an/a 180n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405815
PNG
(CHEMBL311439)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H18N6O2/c1-4-9-12(13(15)18-14(16)17-9)8-5-6-10(19(2)3)11(7-8)20(21)22/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 250n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405830
PNG
(CHEMBL83660)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H26N6O2/c1-2-21-24(25(27)30-26(28)29-21)20-13-14-22(23(15-20)32(33)34)31(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H4,27,28,29,30)
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n/an/a 260n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185180
PNG
([2-[[2-(4-tert-Butoxycarbonylpiperazin-1-yl)-2-oxo...)
Show SMILES C[S+](C)CC(=O)NCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C15H27N3O4S/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)13(20)10-16-12(19)11-23(4)5/h6-11H2,1-5H3/p+1
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n/an/a 273n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405821
PNG
(CHEMBL311930)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(OC)cc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H24N6O3/c1-4-16-19(20(22)25-21(23)24-16)14-7-10-17(18(11-14)27(28)29)26(2)12-13-5-8-15(30-3)9-6-13/h5-11H,4,12H2,1-3H3,(H4,22,23,24,25)
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n/an/a 380n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405824
PNG
(CHEMBL81552)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(c(c1)N(C)Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(26(27)28)17(11-14)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 440n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185162
PNG
(2-Naphthylmethyl 4-[2-(prop-2-enoylamino)acetyl]pi...)
Show SMILES C=CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C21H23N3O4/c1-2-19(25)22-14-20(26)23-9-11-24(12-10-23)21(27)28-15-16-7-8-17-5-3-4-6-18(17)13-16/h2-8,13H,1,9-12,14-15H2,(H,22,25)
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n/an/a 440n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405812
PNG
(CHEMBL83883)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c(N)c1
Show InChI InChI=1S/C19H22N6/c1-2-15-17(18(21)25-19(22)24-15)13-8-9-16(14(20)10-13)23-11-12-6-4-3-5-7-12/h3-10,23H,2,11,20H2,1H3,(H4,21,22,24,25)
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n/an/a 500n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405820
PNG
(CHEMBL311375)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H22N6O2/c1-2-12-15(16(18)21-17(19)20-12)11-6-7-13(14(10-11)23(24)25)22-8-4-3-5-9-22/h6-7,10H,2-5,8-9H2,1H3,(H4,18,19,20,21)
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n/an/a 620n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185176
PNG
([2-[[2-[4-(1-Adamantylmethoxycarbonyl)piperazin-1-...)
Show SMILES C[S+](C)CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H35N3O4S/c1-30(2)14-19(26)23-13-20(27)24-3-5-25(6-4-24)21(28)29-15-22-10-16-7-17(11-22)9-18(8-16)12-22/h16-18H,3-15H2,1-2H3/p+1
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n/an/a 775n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185174
PNG
(N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-o...)
Show SMILES C=CS(=O)(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H29N3O4S/c1-2-27(25,26)20-13-17(23)21-3-5-22(6-4-21)18(24)19-10-14-7-15(11-19)9-16(8-14)12-19/h2,14-16,20H,1,3-13H2
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n/an/a 875n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185172
PNG
([2-[[2-[4-(Adamantane-1-carbonyl)piperazin-1-yl]-2...)
Show SMILES C[S+](C)CC(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H33N3O3S/c1-28(2)14-18(25)22-13-19(26)23-3-5-24(6-4-23)20(27)21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,3-14H2,1-2H3/p+1
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n/an/a 889n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50058420
PNG
((methylbenzoprim, MBP) 5-[4-(Benzyl-methyl-amino)-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 900n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 35: 2315-20 (1992)


Article DOI: 10.1021/jm00090a023
BindingDB Entry DOI: 10.7270/Q2028SRQ
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185179
PNG
(2-(1-Adamantyl)ethyl 4-[2-(prop-2-enoylamino)acety...)
Show SMILES C=CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H33N3O4/c1-2-19(26)23-15-20(27)24-4-6-25(7-5-24)21(28)29-8-3-22-12-16-9-17(13-22)11-18(10-16)14-22/h2,16-18H,1,3-15H2,(H,23,26)
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n/an/a 900n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405825
PNG
(CHEMBL84439)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCCCN)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H21N7O2/c1-2-10-13(14(17)21-15(18)20-10)9-4-5-11(19-7-3-6-16)12(8-9)22(23)24/h4-5,8,19H,2-3,6-7,16H2,1H3,(H4,17,18,20,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Transglutaminase-1 (TG1)


(Homo sapiens (Human))
BDBM185170
PNG
(N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-o...)
Show SMILES BrCC(=O)NCC(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H28BrN3O3/c20-11-16(24)21-12-17(25)22-1-3-23(4-2-22)18(26)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1-12H2,(H,21,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50438573
PNG
(CHEMBL2413705)
Show SMILES Cc1c(C)[n+](C)c(SCC(=O)CC[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(O)=O)n1C
Show InChI InChI=1S/C23H30N4O6S/c1-15-16(2)27(4)23(26(15)3)34-14-18(28)10-11-19(21(30)31)25-20(29)12-24-22(32)33-13-17-8-6-5-7-9-17/h5-9,19H,10-14H2,1-4H3,(H2-,24,25,29,30,31,32)/p+1/t19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr


Eur J Med Chem 66: 526-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.018
BindingDB Entry DOI: 10.7270/Q2M61MP2
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130926
PNG
(CHEMBL79275 | N-(3,4-Dihydroxy-phenyl)-4-(2-hydrox...)
Show SMILES Oc1ccc(NC(=O)c2ccc(NCc3ccccc3O)cc2)cc1O
Show InChI InChI=1S/C20H18N2O4/c23-17-4-2-1-3-14(17)12-21-15-7-5-13(6-8-15)20(26)22-16-9-10-18(24)19(25)11-16/h1-11,21,23-25H,12H2,(H,22,26)
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n/an/a 1.01E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185161
PNG
(Dimethyl-[2-[[2-[4-(2-naphthylmethoxycarbonyl)pipe...)
Show SMILES C[S+](C)CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C22H27N3O4S/c1-30(2)16-20(26)23-14-21(27)24-9-11-25(12-10-24)22(28)29-15-17-7-8-18-5-3-4-6-19(18)13-17/h3-8,13H,9-12,14-16H2,1-2H3/p+1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405808
PNG
(CHEMBL83164)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NC2CCCCC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H24N6O2/c1-2-13-16(17(19)23-18(20)22-13)11-8-9-14(15(10-11)24(25)26)21-12-6-4-3-5-7-12/h8-10,12,21H,2-7H2,1H3,(H4,19,20,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130921
PNG
(CHEMBL421710 | N-(4-{[(3,4-dihydroxyphenyl)amino]c...)
Show SMILES Oc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3O)cc2)cc1O
Show InChI InChI=1S/C20H16N2O5/c23-16-4-2-1-3-15(16)20(27)21-13-7-5-12(6-8-13)19(26)22-14-9-10-17(24)18(25)11-14/h1-11,23-25H,(H,21,27)(H,22,26)
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n/an/a 1.27E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405810
PNG
(CHEMBL80061)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCCCN)c(N)c1
Show InChI InChI=1S/C15H23N7/c1-2-11-13(14(18)22-15(19)21-11)9-4-5-12(10(17)8-9)20-7-3-6-16/h4-5,8,20H,2-3,6-7,16-17H2,1H3,(H4,18,19,21,22)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185155
PNG
([2-[[2-(4-Benzyloxycarbonylpiperazin-1-yl)-2-oxo-e...)
Show SMILES C[S+](C)CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H25N3O4S/c1-26(2)14-16(22)19-12-17(23)20-8-10-21(11-9-20)18(24)25-13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3/p+1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130925
PNG
(CHEMBL81848 | N-{4-[2-(3,4-Dihydroxy-phenylcarbamo...)
Show SMILES Oc1ccc(NC(=O)CCc2ccc(NC(=O)c3ccccc3O)cc2)cc1O
Show InChI InChI=1S/C22H20N2O5/c25-18-4-2-1-3-17(18)22(29)24-15-8-5-14(6-9-15)7-12-21(28)23-16-10-11-19(26)20(27)13-16/h1-6,8-11,13,25-27H,7,12H2,(H,23,28)(H,24,29)
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n/an/a 1.45E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130920
PNG
(CHEMBL420775 | N-{4-[2-(3,4-Dihydroxy-phenylcarbam...)
Show SMILES Oc1ccc(NC(=O)\C=C\c2ccc(NC(=O)c3ccccc3O)cc2)cc1O
Show InChI InChI=1S/C22H18N2O5/c25-18-4-2-1-3-17(18)22(29)24-15-8-5-14(6-9-15)7-12-21(28)23-16-10-11-19(26)20(27)13-16/h1-13,25-27H,(H,23,28)(H,24,29)/b12-7+
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n/an/a 1.47E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185164
PNG
((6-Methoxycarbonyl-2-naphthyl)methyl 4-[2-(prop-2-...)
Show SMILES COC(=O)c1ccc2cc(COC(=O)N3CCN(CC3)C(=O)CNC(=O)C[S+](C)C)ccc2c1
Show InChI InChI=1S/C24H29N3O6S/c1-32-23(30)20-7-6-18-12-17(4-5-19(18)13-20)15-33-24(31)27-10-8-26(9-11-27)22(29)14-25-21(28)16-34(2)3/h4-7,12-13H,8-11,14-16H2,1-3H3/p+1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130928
PNG
(CHEMBL79402 | N-{4-[3-(3,4-Dihydroxy-phenyl)-ureid...)
Show SMILES Oc1ccc(NC(=O)Nc2ccc(NC(=O)c3ccccc3O)cc2)cc1O
Show InChI InChI=1S/C20H17N3O5/c24-16-4-2-1-3-15(16)19(27)21-12-5-7-13(8-6-12)22-20(28)23-14-9-10-17(25)18(26)11-14/h1-11,24-26H,(H,21,27)(H2,22,23,28)
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n/an/a 1.51E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405823
PNG
(CHEMBL84069)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(c1)N=[N+]=[N-]
Show InChI InChI=1S/C14H18N8/c1-4-9-12(13(15)19-14(16)18-9)8-5-6-11(22(2)3)10(7-8)20-21-17/h5-7H,4H2,1-3H3,(H4,15,16,18,19)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM185177
PNG
(1-Adamantylmethyl 4-[2-(prop-2-enoylamino)acetyl]p...)
Show SMILES C=CC(=O)NCC(=O)N1CCN(CC1)C(=O)OCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H31N3O4/c1-2-18(25)22-13-19(26)23-3-5-24(6-4-23)20(27)28-14-21-10-15-7-16(11-21)9-17(8-15)12-21/h2,15-17H,1,3-14H2,(H,22,25)
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n/an/a 1.63E+3n/an/an/an/an/an/a



Aston University



Assay Description
For measurement of TG2 activity, the incorporation of biotinylated cadaverineinto immobilized N,N-dimethylcasein was used as described previously (Wa...


Chem Biol 22: 1347-61 (2015)


Article DOI: 10.1016/j.chembiol.2015.08.013
BindingDB Entry DOI: 10.7270/Q2222SJC
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50130923
PNG
(CHEMBL81583 | N-{3-[2-(3,4-Dihydroxy-phenylcarbamo...)
Show SMILES Oc1ccc(NC(=O)CCc2cccc(NC(=O)c3ccccc3O)c2)cc1O
Show InChI InChI=1S/C22H20N2O5/c25-18-7-2-1-6-17(18)22(29)24-15-5-3-4-14(12-15)8-11-21(28)23-16-9-10-19(26)20(27)13-16/h1-7,9-10,12-13,25-27H,8,11H2,(H,23,28)(H,24,29)
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n/an/a 1.67E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound on rabbit reticulocyte 15-lipoxygenase


Bioorg Med Chem Lett 13: 2435-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00528-6
BindingDB Entry DOI: 10.7270/Q2MK6C8G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50405818
PNG
(CHEMBL82208)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N2CCCC2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H20N6O2/c1-2-11-14(15(17)20-16(18)19-11)10-5-6-12(13(9-10)22(23)24)21-7-3-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H4,17,18,19,20)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Aston University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)


J Med Chem 32: 2468-74 (1989)


Article DOI: 10.1021/jm00131a009
BindingDB Entry DOI: 10.7270/Q2CF9R92
More data for this
Ligand-Target Pair
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