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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with all data for entry = 50042961   
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))
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
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 1.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18224
PNG
(6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3...)
Show SMILES COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
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n/an/a 3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433813
PNG
(CHEMBL2382330)
Show SMILES COc1cc(cc(OC)c1OC)N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H20N6O3/c1-23(9-6-12(24-2)14(26-4)13(7-9)25-3)10-5-11-15(18)21-17(19)22-16(11)20-8-10/h5-8H,1-4H3,(H4,18,19,20,21,22)
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n/an/a 4.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433814
PNG
(CHEMBL2382329)
Show SMILES COc1ccc(OC)c(c1)N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C16H18N6O2/c1-22(12-7-10(23-2)4-5-13(12)24-3)9-6-11-14(17)20-16(18)21-15(11)19-8-9/h4-8H,1-3H3,(H4,17,18,19,20,21)
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n/an/a 4.70n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433809
PNG
(CHEMBL2382334)
Show SMILES CN(c1cnc2nc(N)nc(N)c2c1)c1cccc2ccccc12
Show InChI InChI=1S/C18H16N6/c1-24(15-8-4-6-11-5-2-3-7-13(11)15)12-9-14-16(19)22-18(20)23-17(14)21-10-12/h2-10H,1H3,(H4,19,20,21,22,23)
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n/an/a 5.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433816
PNG
(CHEMBL2382327)
Show SMILES COc1ccc(cc1)N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C15H16N6O/c1-21(9-3-5-11(22-2)6-4-9)10-7-12-13(16)19-15(17)20-14(12)18-8-10/h3-8H,1-2H3,(H4,16,17,18,19,20)
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433815
PNG
(CHEMBL2382328)
Show SMILES COc1ccccc1N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C15H16N6O/c1-21(11-5-3-4-6-12(11)22-2)9-7-10-13(16)19-15(17)20-14(10)18-8-9/h3-8H,1-2H3,(H4,16,17,18,19,20)
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n/an/a 14n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433812
PNG
(CHEMBL2382331)
Show SMILES CN(c1ccc(C)cc1)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C15H16N6/c1-9-3-5-10(6-4-9)21(2)11-7-12-13(16)19-15(17)20-14(12)18-8-11/h3-8H,1-2H3,(H4,16,17,18,19,20)
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n/an/a 32n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433808
PNG
(CHEMBL2382335)
Show SMILES CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)ccc1F
Show InChI InChI=1S/C14H12F2N6/c1-22(11-4-7(15)2-3-10(11)16)8-5-9-12(17)20-14(18)21-13(9)19-6-8/h2-6H,1H3,(H4,17,18,19,20,21)
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n/an/a 46n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433811
PNG
(CHEMBL2382332)
Show SMILES CC(C)c1ccc(cc1)N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22)
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n/an/a 52n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433817
PNG
(CHEMBL2382326)
Show SMILES CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C14H14N6/c1-20(9-5-3-2-4-6-9)10-7-11-12(15)18-14(16)19-13(11)17-8-10/h2-8H,1H3,(H4,15,16,17,18,19)
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n/an/a 57n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433807
PNG
(CHEMBL2382336)
Show SMILES CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)
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n/an/a 150n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433829
PNG
(CHEMBL2382314)
Show SMILES Nc1nc(N)c2cc(Nc3ccccc3)cnc2n1
Show InChI InChI=1S/C13H12N6/c14-11-10-6-9(17-8-4-2-1-3-5-8)7-16-12(10)19-13(15)18-11/h1-7,17H,(H4,14,15,16,18,19)
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n/an/a 190n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433827
PNG
(CHEMBL2382316)
Show SMILES COc1ccccc1Nc1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C14H14N6O/c1-21-11-5-3-2-4-10(11)18-8-6-9-12(15)19-14(16)20-13(9)17-7-8/h2-7,18H,1H3,(H4,15,16,17,19,20)
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n/an/a 250n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433810
PNG
(CHEMBL2382333)
Show SMILES CN(c1ccc(cc1)[N+]([O-])=O)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C14H13N7O2/c1-20(8-2-4-9(5-3-8)21(22)23)10-6-11-12(15)18-14(16)19-13(11)17-7-10/h2-7H,1H3,(H4,15,16,17,18,19)
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n/an/a 340n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
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 400n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433819
PNG
(CHEMBL2382324)
Show SMILES Nc1nc(N)c2cc(Nc3cc(F)ccc3F)cnc2n1
Show InChI InChI=1S/C13H10F2N6/c14-6-1-2-9(15)10(3-6)19-7-4-8-11(16)20-13(17)21-12(8)18-5-7/h1-5,19H,(H4,16,17,18,20,21)
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n/an/a 450n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433826
PNG
(CHEMBL2382317)
Show SMILES COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C15H16N6O2/c1-22-9-3-4-12(23-2)11(6-9)19-8-5-10-13(16)20-15(17)21-14(10)18-7-8/h3-7,19H,1-2H3,(H4,16,17,18,20,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433820
PNG
(CHEMBL2382323)
Show SMILES Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1
Show InChI InChI=1S/C17H14N6/c18-15-13-8-11(9-20-16(13)23-17(19)22-15)21-14-7-3-5-10-4-1-2-6-12(10)14/h1-9,21H,(H4,18,19,20,22,23)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433824
PNG
(CHEMBL2382319)
Show SMILES Cc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
Show InChI InChI=1S/C14H14N6/c1-8-2-4-9(5-3-8)18-10-6-11-12(15)19-14(16)20-13(11)17-7-10/h2-7,18H,1H3,(H4,15,16,17,19,20)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433822
PNG
(CHEMBL2382321)
Show SMILES Nc1nc(N)c2cc(Nc3ccc4ccccc4c3)cnc2n1
Show InChI InChI=1S/C17H14N6/c18-15-14-8-13(9-20-16(14)23-17(19)22-15)21-12-6-5-10-3-1-2-4-11(10)7-12/h1-9,21H,(H4,18,19,20,22,23)
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PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433818
PNG
(CHEMBL2382325)
Show SMILES Nc1nc(N)c2cc(Nc3cc(F)c(F)c(F)c3)cnc2n1
Show InChI InChI=1S/C13H9F3N6/c14-8-2-5(3-9(15)10(8)16)20-6-1-7-11(17)21-13(18)22-12(7)19-4-6/h1-4,20H,(H4,17,18,19,21,22)
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PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433828
PNG
(CHEMBL2382315)
Show SMILES COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
Show InChI InChI=1S/C14H14N6O/c1-21-10-4-2-8(3-5-10)18-9-6-11-12(15)19-14(16)20-13(11)17-7-9/h2-7,18H,1H3,(H4,15,16,17,19,20)
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n/an/a 3.65E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433825
PNG
(CHEMBL2382318)
Show SMILES COc1cc(Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
Show InChI InChI=1S/C16H18N6O3/c1-23-11-5-8(6-12(24-2)13(11)25-3)20-9-4-10-14(17)21-16(18)22-15(10)19-7-9/h4-7,20H,1-3H3,(H4,17,18,19,21,22)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433823
PNG
(CHEMBL2382320)
Show SMILES CC(C)c1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
Show InChI InChI=1S/C16H18N6/c1-9(2)10-3-5-11(6-4-10)20-12-7-13-14(17)21-16(18)22-15(13)19-8-12/h3-9,20H,1-2H3,(H4,17,18,19,21,22)
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PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50433821
PNG
(CHEMBL2382322)
Show SMILES Nc1nc(N)c2cc(Nc3ccc(cc3)[N+]([O-])=O)cnc2n1
Show InChI InChI=1S/C13H11N7O2/c14-11-10-5-8(6-16-12(10)19-13(15)18-11)17-7-1-3-9(4-2-7)20(21)22/h1-6,17H,(H4,14,15,16,18,19)
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PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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Article
PubMed
n/an/a 3.22E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)


Article DOI: 10.1021/jm400086g
BindingDB Entry DOI: 10.7270/Q2F47QH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)