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Compile Data Set for Download or QSAR

Found 587 hits with Last Name = 'selassie' and Initial = 'cd'   
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
Thymidylate synthase (TS)


(Leishmania major)
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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0.129n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
Article DOI: 10.1021/jm00390a017
BindingDB Entry DOI: 10.7270/Q21V5FJ0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50405038
PNG
(CHEMBL33697)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(cc2Cl)S(F)(=O)=O)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2FN5O2S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28)
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1.02n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407725
PNG
(CHEMBL6666)
Show SMILES CN(C)C(=O)c1cccc(COc2ccc(cc2Cl)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)
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1.86n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50291769
PNG
(6,6-Dimethyl-1-(3-nonyl-phenyl)-1,6-dihydro-[1,3,5...)
Show SMILES CCCCCCCCCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C20H33N5/c1-4-5-6-7-8-9-10-12-16-13-11-14-17(15-16)25-19(22)23-18(21)24-20(25,2)3/h11,13-15H,4-10,12H2,1-3H3,(H4,21,22,23,24)
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2.40n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291807
PNG
(1-[3-(4-Chloro-benzylsulfanyl)-phenyl]-6,6-dimethy...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C18H20ClN5S/c1-18(2)23-16(20)22-17(21)24(18)14-4-3-5-15(10-14)25-11-12-6-8-13(19)9-7-12/h3-10H,11H2,1-2H3,(H4,20,21,22,23)
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2.63n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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2.82n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291778
PNG
(CHEMBL20812 | N-{3-[3-(4,6-Diamino-2,2-dimethyl-2H...)
Show SMILES CC(=O)Nc1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C20H24N6O2/c1-13(27)23-15-7-5-9-17(11-15)28-12-14-6-4-8-16(10-14)26-19(22)24-18(21)25-20(26,2)3/h4-11H,12H2,1-3H3,(H,23,27)(H4,21,22,24,25)
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3.24n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50291768
PNG
(6,6-Dimethyl-1-(3-phenylselanylmethyl-phenyl)-1,6-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
Show InChI InChI=1S/C18H21N5Se/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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3.80n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291802
PNG
(1-[3-(3-Ethyl-phenoxymethyl)-phenyl]-6,6-dimethyl-...)
Show SMILES CCc1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C20H25N5O/c1-4-14-7-6-10-17(12-14)26-13-15-8-5-9-16(11-15)25-19(22)23-18(21)24-20(25,2)3/h5-12H,4,13H2,1-3H3,(H4,21,22,23,24)
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4.17n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291790
PNG
(1-[3-(Biphenyl-3-yloxymethyl)-phenyl]-6,6-dimethyl...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(c2)-c2ccccc2)c1
Show InChI InChI=1S/C24H25N5O/c1-24(2)28-22(25)27-23(26)29(24)20-12-6-8-17(14-20)16-30-21-13-7-11-19(15-21)18-9-4-3-5-10-18/h3-15H,16H2,1-2H3,(H4,25,26,27,28)
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4.47n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50029760
PNG
(5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyri...)
Show SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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4.5n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291771
PNG
(CHEMBL20528 | {3-[3-(4,6-Diamino-2,2-dimethyl-2H-[...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(NC(N)=O)c2)c1
Show InChI InChI=1S/C19H23N7O2/c1-19(2)25-16(20)24-17(21)26(19)14-7-3-5-12(9-14)11-28-15-8-4-6-13(10-15)23-18(22)27/h3-10H,11H2,1-2H3,(H3,22,23,27)(H4,20,21,24,25)
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4.57n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291766
PNG
(1-[3-(3-Isopropyl-phenoxymethyl)-phenyl]-6,6-dimet...)
Show SMILES CC(C)c1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C21H27N5O/c1-14(2)16-8-6-10-18(12-16)27-13-15-7-5-9-17(11-15)26-20(23)24-19(22)25-21(26,3)4/h5-12,14H,13H2,1-4H3,(H4,22,23,24,25)
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4.79n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291794
PNG
(6,6-Dimethyl-1-(3-phenylsulfanylmethyl-phenyl)-1,6...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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5.37n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291791
PNG
(6,6-Dimethyl-1-[3-(naphthalen-1-yloxymethyl)-pheny...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1
Show InChI InChI=1S/C22H23N5O/c1-22(2)26-20(23)25-21(24)27(22)17-10-5-7-15(13-17)14-28-19-12-6-9-16-8-3-4-11-18(16)19/h3-13H,14H2,1-2H3,(H4,23,24,25,26)
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5.37n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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5.75n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407733
PNG
(CHEMBL176987)
Show SMILES CCCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C19H31N5/c1-4-5-6-7-8-9-10-15-11-13-16(14-12-15)24-18(21)22-17(20)23-19(24,2)3/h11-14H,4-10H2,1-3H3,(H4,20,21,22,23)
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6.31n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407731
PNG
(CHEMBL174559)
Show SMILES CCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C18H29N5/c1-4-5-6-7-8-9-14-10-12-15(13-11-14)23-17(20)21-16(19)22-18(23,2)3/h10-13H,4-9H2,1-3H3,(H4,19,20,21,22)
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6.31n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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6.60n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291784
PNG
(6,6-Dimethyl-1-(3-nonyloxy-phenyl)-1,6-dihydro-[1,...)
Show SMILES CCCCCCCCCOc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C20H33N5O/c1-4-5-6-7-8-9-10-14-26-17-13-11-12-16(15-17)25-19(22)23-18(21)24-20(25,2)3/h11-13,15H,4-10,14H2,1-3H3,(H4,21,22,23,24)
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6.76n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50405088
PNG
(CHEMBL31004)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-10-8-13(9-11-14)12-24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


Article DOI: 10.1021/jm00368a006
BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405961
PNG
(CHEMBL57787)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)=C
Show InChI InChI=1S/C16H20N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-8H,1,5H2,2-4H3,(H4,17,18,19,20)
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7.60n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291783
PNG
(1-[3-(3-Methoxy-phenoxymethyl)-phenyl]-6,6-dimethy...)
Show SMILES COc1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C19H23N5O2/c1-19(2)23-17(20)22-18(21)24(19)14-7-4-6-13(10-14)12-26-16-9-5-8-15(11-16)25-3/h4-11H,12H2,1-3H3,(H4,20,21,22,23)
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7.76n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50291772
PNG
(6,6-Dimethyl-1-[3-(2,4,5-trichloro-phenoxymethyl)-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1
Show InChI InChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25)
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7.76n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407727
PNG
(CHEMBL172558)
Show SMILES CCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C17H27N5/c1-4-5-6-7-8-13-9-11-14(12-10-13)22-16(19)20-15(18)21-17(22,2)3/h9-12H,4-8H2,1-3H3,(H4,18,19,20,21)
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7.94n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
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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8.30n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291782
PNG
(3-[3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(c2)C#N)c1
Show InChI InChI=1S/C19H20N6O/c1-19(2)24-17(21)23-18(22)25(19)15-7-3-6-14(9-15)12-26-16-8-4-5-13(10-16)11-20/h3-10H,12H2,1-2H3,(H4,21,22,23,24)
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8.32n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405997
PNG
(METIOPRIM)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
Show InChI InChI=1S/C14H18N4O2S/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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8.5n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405988
PNG
(CHEMBL57343)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
Show InChI InChI=1S/C16H21N5O2/c1-3-11-4-10(5-12-7-19-16(18)21-15(12)17)6-14(13(11)8-22)20-9(2)23/h4,6-7,22H,3,5,8H2,1-2H3,(H,20,23)(H4,17,18,19,21)
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9.5n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405979
PNG
(CHEMBL53516)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO
Show InChI InChI=1S/C15H20N4O2/c1-2-10-3-9(5-12(7-20)13(10)8-21)4-11-6-18-15(17)19-14(11)16/h3,5-6,20-21H,2,4,7-8H2,1H3,(H4,16,17,18,19)
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11n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405956
PNG
(CHEMBL57383)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-11-6-8(3-4-10(11)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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11n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291789
PNG
(1-[3-(3-Chloro-phenoxymethyl)-phenyl]-6,6-dimethyl...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(Cl)c2)c1
Show InChI InChI=1S/C18H20ClN5O/c1-18(2)23-16(20)22-17(21)24(18)14-7-3-5-12(9-14)11-25-15-8-4-6-13(19)10-15/h3-10H,11H2,1-2H3,(H4,20,21,22,23)
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12.0n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM50291803
PNG
(1-(3-Dodecyl-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3...)
Show SMILES CCCCCCCCCCCCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C23H39N5/c1-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(18-19)28-22(25)26-21(24)27-23(28,2)3/h14,16-18H,4-13,15H2,1-3H3,(H4,24,25,26,27)
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12.6n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405501
PNG
(CHEMBL57582)
Show SMILES CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
Show InChI InChI=1S/C17H24N4/c1-4-12-7-11(8-13(5-2)15(12)6-3)9-14-10-20-17(19)21-16(14)18/h7-8,10H,4-6,9H2,1-3H3,(H4,18,19,20,21)
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15n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291781
PNG
(5-[3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(cc(c2)C(N)=O)C(N)=O)c1
Show InChI InChI=1S/C20H24N8O2/c1-20(2)27-18(23)26-19(24)28(20)15-5-3-4-11(6-15)10-25-14-8-12(16(21)29)7-13(9-14)17(22)30/h3-9,25H,10H2,1-2H3,(H2,21,29)(H2,22,30)(H4,23,24,26,27)
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15.1n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407730
PNG
(CHEMBL176935)
Show SMILES CCCCCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C21H35N5/c1-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)26-20(23)24-19(22)25-21(26,2)3/h13-16H,4-12H2,1-3H3,(H4,22,23,24,25)
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15.8n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50405998
PNG
(CHEMBL300114)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
Show InChI InChI=1S/C13H16N4O4S/c1-20-10-4-3-8(6-11(10)21-22(2,18)19)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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16n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Thymidylate synthase (TS)


(Leishmania major)
BDBM50291790
PNG
(1-[3-(Biphenyl-3-yloxymethyl)-phenyl]-6,6-dimethyl...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(c2)-c2ccccc2)c1
Show InChI InChI=1S/C24H25N5O/c1-24(2)28-22(25)27-23(26)29(24)20-12-6-8-17(14-20)16-30-21-13-7-11-19(15-21)18-9-4-3-5-10-18/h3-15H,16H2,1-2H3,(H4,25,26,27,28)
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17.0n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
Article DOI: 10.1021/jm00390a017
BindingDB Entry DOI: 10.7270/Q21V5FJ0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291787
PNG
(6,6-Dimethyl-1-[3-(4-pentyl-phenoxymethyl)-phenyl]...)
Show SMILES CCCCCc1ccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)cc1
Show InChI InChI=1S/C23H31N5O/c1-4-5-6-8-17-11-13-20(14-12-17)29-16-18-9-7-10-19(15-18)28-22(25)26-21(24)27-23(28,2)3/h7,9-15H,4-6,8,16H2,1-3H3,(H4,24,25,26,27)
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17.0n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291806
PNG
(1-[3-(Adamantan-1-ylmethoxy)-phenyl]-6,6-dimethyl-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C22H31N5O/c1-21(2)26-19(23)25-20(24)27(21)17-4-3-5-18(9-17)28-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H4,23,24,25,26)
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17.0n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405967
PNG
(CHEMBL56757)
Show SMILES COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C15H20N4O3/c1-20-5-6-22-12-4-3-10(8-13(12)21-2)7-11-9-18-15(17)19-14(11)16/h3-4,8-9H,5-7H2,1-2H3,(H4,16,17,18,19)
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17n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50029763
PNG
(5-(3,5-Diethoxy-4-pyrrol-1-yl-benzyl)-pyrimidine-2...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
Show InChI InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
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17.4n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291800
PNG
(6,6-Dimethyl-1-(3-undecyloxy-phenyl)-1,6-dihydro-[...)
Show SMILES CCCCCCCCCCCOc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C22H37N5O/c1-4-5-6-7-8-9-10-11-12-16-28-19-15-13-14-18(17-19)27-21(24)25-20(23)26-22(27,2)3/h13-15,17H,4-12,16H2,1-3H3,(H4,23,24,25,26)
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18.6n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50138691
PNG
(5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine | ...)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
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19n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405965
PNG
(CHEMBL287241)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
Show InChI InChI=1S/C13H16N4O2/c1-18-10-4-8(5-11(6-10)19-2)3-9-7-16-13(15)17-12(9)14/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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19n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50405093
PNG
(CHEMBL33066)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc2CCCCc2c1
Show InChI InChI=1S/C15H21N5/c1-15(2)19-13(16)18-14(17)20(15)12-8-7-10-5-3-4-6-11(10)9-12/h7-9H,3-6H2,1-2H3,(H4,16,17,18,19)
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


Article DOI: 10.1021/jm00368a006
BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50405055
PNG
(CHEMBL283173)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)cc1
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-8-10-15(11-9-14)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


Article DOI: 10.1021/jm00368a006
BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291785
PNG
(6,6-Dimethyl-1-(3-m-tolyloxymethyl-phenyl)-1,6-dih...)
Show SMILES Cc1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1
Show InChI InChI=1S/C19H23N5O/c1-13-6-4-9-16(10-13)25-12-14-7-5-8-15(11-14)24-18(21)22-17(20)23-19(24,2)3/h4-11H,12H2,1-3H3,(H4,20,21,22,23)
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19.5n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


Article DOI: 10.1021/jm00006a016
BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50405977
PNG
(CHEMBL277391)
Show SMILES COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
Show InChI InChI=1S/C13H13F3N4O/c1-21-10-3-2-7(5-9(10)13(14,15)16)4-8-6-19-12(18)20-11(8)17/h2-3,5-6H,4H2,1H3,(H4,17,18,19,20)
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20n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50406003
PNG
(CHEMBL57034)
Show SMILES CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
Show InChI InChI=1S/C16H22N4O2/c1-3-5-22-14-8-11(7-13(9-14)21-4-2)6-12-10-19-16(18)20-15(12)17/h7-10H,3-6H2,1-2H3,(H4,17,18,19,20)
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20n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
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