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PubMed code 12773035

Compile data set for download or QSAR
Found 56 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))		BDBM50128532
PNG
(5-(7-Chloro-10-methylsulfanyl-3,4-dihydro-1H-pyraz...)
Show SMILES CSc1c2CN(Cc3cnc(N)nc3N)CCn2c2cc(Cl)ccc12
Show InChI InChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128535
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128540
PNG
(5-(1,3,4,9-Tetrahydro-beta-carbolin-2-ylmethyl)-py...)
Show SMILES Nc1ncc(CN2CCc3c(C2)[nH]c2ccccc32)c(N)n1
Show InChI InChI=1S/C16H18N6/c17-15-10(7-19-16(18)21-15)8-22-6-5-12-11-3-1-2-4-13(11)20-14(12)9-22/h1-4,7,20H,5-6,8-9H2,(H4,17,18,19,21)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128534
PNG
(5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCc2c1ccc1c3ccccc3n(C)c21
Show InChI InChI=1S/C22H24N6/c1-13-15-7-8-17-16-5-3-4-6-19(16)27(2)20(17)18(15)9-10-28(13)12-14-11-25-22(24)26-21(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H4,23,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128538
PNG
(5-[7-Methoxy-4-(3-nitro-phenyl)-3,4-dihydro-1H-iso...)
Show SMILES COc1ccc2C(CN(Cc3cnc(N)nc3N)Cc2c1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128533
PNG
(5-[4-(2,4-Dichloro-phenyl)-6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CN(Cc3cnc(N)nc3N)CC(c3ccc(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128535
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m1/s1
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n/an/a 9.80n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128534
PNG
(5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCc2c1ccc1c3ccccc3n(C)c21
Show InChI InChI=1S/C22H24N6/c1-13-15-7-8-17-16-5-3-4-6-19(16)27(2)20(17)18(15)9-10-28(13)12-14-11-25-22(24)26-21(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H4,23,24,25,26)
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128537
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 12n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128529
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128537
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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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n/an/a 27n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-Resistant Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128529
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128533
PNG
(5-[4-(2,4-Dichloro-phenyl)-6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CN(Cc3cnc(N)nc3N)CC(c3ccc(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
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n/an/a 31n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128532
PNG
(5-(7-Chloro-10-methylsulfanyl-3,4-dihydro-1H-pyraz...)
Show SMILES CSc1c2CN(Cc3cnc(N)nc3N)CCn2c2cc(Cl)ccc12
Show InChI InChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
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n/an/a 31n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128531
PNG
(5-(7-Benzyl-1-methyl-6-phenyl-3,4-dihydro-1H-pyrro...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCn2c1cc(Cc1ccccc1)c2-c1ccccc1
Show InChI InChI=1S/C26H28N6/c1-18-23-15-21(14-19-8-4-2-5-9-19)24(20-10-6-3-7-11-20)32(23)13-12-31(18)17-22-16-29-26(28)30-25(22)27/h2-11,15-16,18H,12-14,17H2,1H3,(H4,27,28,29,30)
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n/an/a 42n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128530
PNG
(5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC
Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
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n/an/a 44n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128540
PNG
(5-(1,3,4,9-Tetrahydro-beta-carbolin-2-ylmethyl)-py...)
Show SMILES Nc1ncc(CN2CCc3c(C2)[nH]c2ccccc32)c(N)n1
Show InChI InChI=1S/C16H18N6/c17-15-10(7-19-16(18)21-15)8-22-6-5-12-11-3-1-2-4-13(11)20-14(12)9-22/h1-4,7,20H,5-6,8-9H2,(H4,17,18,19,21)
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n/an/a 47n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128530
PNG
(5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC
Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
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n/an/a 53n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128538
PNG
(5-[7-Methoxy-4-(3-nitro-phenyl)-3,4-dihydro-1H-iso...)
Show SMILES COc1ccc2C(CN(Cc3cnc(N)nc3N)Cc2c1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
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n/an/a 56n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128532
PNG
(5-(7-Chloro-10-methylsulfanyl-3,4-dihydro-1H-pyraz...)
Show SMILES CSc1c2CN(Cc3cnc(N)nc3N)CCn2c2cc(Cl)ccc12
Show InChI InChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
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n/an/a 73n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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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n/an/a 75n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TMP-susceptible DHFR from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128534
PNG
(5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCc2c1ccc1c3ccccc3n(C)c21
Show InChI InChI=1S/C22H24N6/c1-13-15-7-8-17-16-5-3-4-6-19(16)27(2)20(17)18(15)9-10-28(13)12-14-11-25-22(24)26-21(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H4,23,24,25,26)
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n/an/a 85n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a 210n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of TMP-Resistance DHFR against Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a 210n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128531
PNG
(5-(7-Benzyl-1-methyl-6-phenyl-3,4-dihydro-1H-pyrro...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCn2c1cc(Cc1ccccc1)c2-c1ccccc1
Show InChI InChI=1S/C26H28N6/c1-18-23-15-21(14-19-8-4-2-5-9-19)24(20-10-6-3-7-11-20)32(23)13-12-31(18)17-22-16-29-26(28)30-25(22)27/h2-11,15-16,18H,12-14,17H2,1H3,(H4,27,28,29,30)
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n/an/a 450n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128529
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m0/s1
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n/an/a 520n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128531
PNG
(5-(7-Benzyl-1-methyl-6-phenyl-3,4-dihydro-1H-pyrro...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCn2c1cc(Cc1ccccc1)c2-c1ccccc1
Show InChI InChI=1S/C26H28N6/c1-18-23-15-21(14-19-8-4-2-5-9-19)24(20-10-6-3-7-11-20)32(23)13-12-31(18)17-22-16-29-26(28)30-25(22)27/h2-11,15-16,18H,12-14,17H2,1H3,(H4,27,28,29,30)
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n/an/a 550n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128530
PNG
(5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC
Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
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n/an/a 670n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128539
PNG
(5-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-pyrimidi...)
Show SMILES Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
Show InChI InChI=1S/C14H17N5/c15-13-12(7-17-14(16)18-13)9-19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H4,15,16,17,18)
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n/an/a 1.10E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128535
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128535
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128537
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 1.40E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128533
PNG
(5-[4-(2,4-Dichloro-phenyl)-6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CN(Cc3cnc(N)nc3N)CC(c3ccc(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
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n/an/a 1.70E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128533
PNG
(5-[4-(2,4-Dichloro-phenyl)-6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CN(Cc3cnc(N)nc3N)CC(c3ccc(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C22H23Cl2N5O2/c1-30-19-5-12-9-29(10-13-8-27-22(26)28-21(13)25)11-17(16(12)7-20(19)31-2)15-4-3-14(23)6-18(15)24/h3-8,17H,9-11H2,1-2H3,(H4,25,26,27,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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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n/an/a 3.00E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity of the compound against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128538
PNG
(5-[7-Methoxy-4-(3-nitro-phenyl)-3,4-dihydro-1H-iso...)
Show SMILES COc1ccc2C(CN(Cc3cnc(N)nc3N)Cc2c1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
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n/an/a 3.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128532
PNG
(5-(7-Chloro-10-methylsulfanyl-3,4-dihydro-1H-pyraz...)
Show SMILES CSc1c2CN(Cc3cnc(N)nc3N)CCn2c2cc(Cl)ccc12
Show InChI InChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
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n/an/a 5.20E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128529
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)[C@@H](C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)/t9-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128539
PNG
(5-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-pyrimidi...)
Show SMILES Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
Show InChI InChI=1S/C14H17N5/c15-13-12(7-17-14(16)18-13)9-19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H4,15,16,17,18)
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n/an/a 5.50E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128534
PNG
(5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCc2c1ccc1c3ccccc3n(C)c21
Show InChI InChI=1S/C22H24N6/c1-13-15-7-8-17-16-5-3-4-6-19(16)27(2)20(17)18(15)9-10-28(13)12-14-11-25-22(24)26-21(14)23/h3-8,11,13H,9-10,12H2,1-2H3,(H4,23,24,25,26)
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n/an/a 6.80E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128540
PNG
(5-(1,3,4,9-Tetrahydro-beta-carbolin-2-ylmethyl)-py...)
Show SMILES Nc1ncc(CN2CCc3c(C2)[nH]c2ccccc32)c(N)n1
Show InChI InChI=1S/C16H18N6/c17-15-10(7-19-16(18)21-15)8-22-6-5-12-11-3-1-2-4-13(11)20-14(12)9-22/h1-4,7,20H,5-6,8-9H2,(H4,17,18,19,21)
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n/an/a 7.80E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128537
PNG
(5-(4-Methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2c2OCOc12
Show InChI InChI=1S/C17H21N5O3/c1-9-13-10(5-12(23-2)14-15(13)25-8-24-14)3-4-22(9)7-11-6-20-17(19)21-16(11)18/h5-6,9H,3-4,7-8H2,1-2H3,(H4,18,19,20,21)
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n/an/a 9.80E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128530
PNG
(5-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinol...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)C(C)c2cc1OC
Show InChI InChI=1S/C17H23N5O2/c1-10-13-7-15(24-3)14(23-2)6-11(13)4-5-22(10)9-12-8-20-17(19)21-16(12)18/h6-8,10H,4-5,9H2,1-3H3,(H4,18,19,20,21)
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n/an/a 1.80E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128531
PNG
(5-(7-Benzyl-1-methyl-6-phenyl-3,4-dihydro-1H-pyrro...)
Show SMILES CC1N(Cc2cnc(N)nc2N)CCn2c1cc(Cc1ccccc1)c2-c1ccccc1
Show InChI InChI=1S/C26H28N6/c1-18-23-15-21(14-19-8-4-2-5-9-19)24(20-10-6-3-7-11-20)32(23)13-12-31(18)17-22-16-29-26(28)30-25(22)27/h2-11,15-16,18H,12-14,17H2,1H3,(H4,27,28,29,30)
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n/an/a 1.80E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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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n/an/a 1.90E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of TMP-Resistant Dihydrofolate reductase from Staphylococcus aureus 157/4696.

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of TMP-Resistance DHFR against Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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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n/an/a 3.40E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Staphylococcus aureus (strain MW2))		BDBM50128539
PNG
(5-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-pyrimidi...)
Show SMILES Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
Show InChI InChI=1S/C14H17N5/c15-13-12(7-17-14(16)18-13)9-19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H4,15,16,17,18)
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n/an/a 4.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128536
PNG
(5-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylme...)
Show SMILES COc1cc2CCN(Cc3cnc(N)nc3N)Cc2cc1OC
Show InChI InChI=1S/C16H21N5O2/c1-22-13-5-10-3-4-21(8-11(10)6-14(13)23-2)9-12-7-19-16(18)20-15(12)17/h5-7H,3-4,8-9H2,1-2H3,(H4,17,18,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of TMP-Resistant Dihydrofolate reductase from Staphylococcus aureus 157/4696.

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128538
PNG
(5-[7-Methoxy-4-(3-nitro-phenyl)-3,4-dihydro-1H-iso...)
Show SMILES COc1ccc2C(CN(Cc3cnc(N)nc3N)Cc2c1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H22N6O3/c1-30-17-5-6-18-14(8-17)10-26(11-15-9-24-21(23)25-20(15)22)12-19(18)13-3-2-4-16(7-13)27(28)29/h2-9,19H,10-12H2,1H3,(H4,22,23,24,25)
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n/an/a 1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128539
PNG
(5-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-pyrimidi...)
Show SMILES Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
Show InChI InChI=1S/C14H17N5/c15-13-12(7-17-14(16)18-13)9-19-6-5-10-3-1-2-4-11(10)8-19/h1-4,7H,5-6,8-9H2,(H4,15,16,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50128540
PNG
(5-(1,3,4,9-Tetrahydro-beta-carbolin-2-ylmethyl)-py...)
Show SMILES Nc1ncc(CN2CCc3c(C2)[nH]c2ccccc32)c(N)n1
Show InChI InChI=1S/C16H18N6/c17-15-10(7-19-16(18)21-15)8-22-6-5-12-11-3-1-2-4-13(11)20-14(12)9-22/h1-4,7,20H,5-6,8-9H2,(H4,17,18,19,21)
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n/an/a 1.80E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antibacterial activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus pneumoniae 1/1

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
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 9.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TMP-Resistance DHFR from human

J Med Chem 46: 2304-12 (2003)


Article DOI: 10.1021/jm020495y
BindingDB Entry DOI: 10.7270/Q2J38RXV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%