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PubMed code 26979156

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))
BDBM50157638
PNG
(CHEMBL3787137)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12
Show InChI InChI=1S/C37H28N4O3/c42-25(21-40-19-23(26-9-3-7-15-34(26)40)17-30-28-11-1-5-13-32(28)38-36(30)43)22-41-20-24(27-10-4-8-16-35(27)41)18-31-29-12-2-6-14-33(29)39-37(31)44/h1-20,25,42H,21-22H2,(H,38,43)(H,39,44)/b30-17-,31-18-
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5.80n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157638
PNG
(CHEMBL3787137)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccccc23)c2ccccc12
Show InChI InChI=1S/C37H28N4O3/c42-25(21-40-19-23(26-9-3-7-15-34(26)40)17-30-28-11-1-5-13-32(28)38-36(30)43)22-41-20-24(27-10-4-8-16-35(27)41)18-31-29-12-2-6-14-33(29)39-37(31)44/h1-20,25,42H,21-22H2,(H,38,43)(H,39,44)/b30-17-,31-18-
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n/an/a 30n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157639
PNG
(CHEMBL3786413)
Show SMILES Nc1ccc2NC(=O)\C(=C/c3cn(CC(O)Cn4cc(\C=C5/C(=O)Nc6ccc(N)cc56)c5ccccc45)c4ccccc34)c2c1
Show InChI InChI=1S/C37H30N6O3/c38-23-9-11-32-28(15-23)30(36(45)40-32)13-21-17-42(34-7-3-1-5-26(21)34)19-25(44)20-43-18-22(27-6-2-4-8-35(27)43)14-31-29-16-24(39)10-12-33(29)41-37(31)46/h1-18,25,44H,19-20,38-39H2,(H,40,45)(H,41,46)/b30-13-,31-14-
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n/an/a 300n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156385
PNG
(CHEMBL2163553)
Show SMILES COc1cc(\C=C2/C(=O)Nc3ccccc23)cc(OC)c1O
Show InChI InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7-
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n/an/a 500n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50157637
PNG
(CHEMBL3785463)
Show SMILES OC(Cn1cc(\C=C2/C(=O)Nc3ccc(cc23)[N+]([O-])=O)c2ccccc12)Cn1cc(\C=C2/C(=O)Nc3ccc(cc23)[N+]([O-])=O)c2ccccc12
Show InChI InChI=1S/C37H26N6O7/c44-25(19-40-17-21(26-5-1-3-7-34(26)40)13-30-28-15-23(42(47)48)9-11-32(28)38-36(30)45)20-41-18-22(27-6-2-4-8-35(27)41)14-31-29-16-24(43(49)50)10-12-33(29)39-37(31)46/h1-18,25,44H,19-20H2,(H,38,45)(H,39,46)/b30-13-,31-14-
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n/an/a 700n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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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Article
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n/an/a 1.50E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156442
PNG
(CHEMBL3786170)
Show SMILES [#8]-[#6](-[#6]-n1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)c2ccccc12)-[#6]-n1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)c2ccccc12
Show InChI InChI=1S/C29H22N6O7/c36-17(13-34-11-15(18-5-1-3-7-22(18)34)9-20-24(37)30-28(41)31-25(20)38)14-35-12-16(19-6-2-4-8-23(19)35)10-21-26(39)32-29(42)33-27(21)40/h1-12,17,36H,13-14H2,(H2,30,31,37,38,41)(H2,32,33,39,40,42)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156388
PNG
(CHEMBL3786155)
Show SMILES [#8]-[#6](-[#6]-n1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)c2ccccc12)-[#6]-n1cc(\[#6]=[#6]-2/[#6](=O)-[#7]-[#6](=S)-[#7]-[#6]-2=O)c2ccccc12
Show InChI InChI=1S/C29H22N6O5S2/c36-17(13-34-11-15(18-5-1-3-7-22(18)34)9-20-24(37)30-28(41)31-25(20)38)14-35-12-16(19-6-2-4-8-23(19)35)10-21-26(39)32-29(42)33-27(21)40/h1-12,17,36H,13-14H2,(H2,30,31,37,38,41)(H2,32,33,39,40,42)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156443
PNG
(CHEMBL3785863)
Show SMILES OC(Cn1cc(\C=C2/C(=O)N(c3ccccc23)c2c(Cl)cccc2Cl)c2ccccc12)Cn1cc(\C=C2/C(=O)N(c3ccccc23)c2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C49H32Cl4N4O3/c50-38-15-9-16-39(51)46(38)56-44-21-7-3-13-34(44)36(48(56)59)23-29-25-54(42-19-5-1-11-32(29)42)27-31(58)28-55-26-30(33-12-2-6-20-43(33)55)24-37-35-14-4-8-22-45(35)57(49(37)60)47-40(52)17-10-18-41(47)53/h1-26,31,58H,27-28H2/b36-23-,37-24-
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n/an/a 8.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156387
PNG
(CHEMBL3785302)
Show SMILES [#6]-[#7]-1-[#6](=O)-[#7](-[#6])-[#6](=O)\[#6](=[#6]/c2cn(-[#6]-[#6](-[#8])-[#6]-n3cc(\[#6]=[#6]-4/[#6](=O)-[#7](-[#6])-[#6](=O)-[#7](-[#6])-[#6]-4=O)c4ccccc34)c3ccccc23)-[#6]-1=O
Show InChI InChI=1S/C33H30N6O7/c1-34-28(41)24(29(42)35(2)32(34)45)13-19-15-38(26-11-7-5-9-22(19)26)17-21(40)18-39-16-20(23-10-6-8-12-27(23)39)14-25-30(43)36(3)33(46)37(4)31(25)44/h5-16,21,40H,17-18H2,1-4H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50156386
PNG
(CHEMBL3785354)
Show SMILES CC1=NN(C(=O)\C1=C/c1cn(CC(O)Cn2cc(\C=C3\C(C)=NN(C3=O)c3cccc(Cl)c3)c3ccccc23)c2ccccc12)c1cccc(Cl)c1 |c:22,t:1|
Show InChI InChI=1S/C41H32Cl2N6O3/c1-25-36(40(51)48(44-25)31-11-7-9-29(42)19-31)17-27-21-46(38-15-5-3-13-34(27)38)23-33(50)24-47-22-28(35-14-4-6-16-39(35)47)18-37-26(2)45-49(41(37)52)32-12-8-10-30(43)20-32/h3-22,33,50H,23-24H2,1-2H3/b36-17-,37-18-
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n/an/a 3.00E+4n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH


Bioorg Med Chem Lett 26: 1936-40 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.015
BindingDB Entry DOI: 10.7270/Q2DB83RX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%