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Found 922 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase (DHFR)' AND taxid = 4754   
Target
(Institution)
LigandTarget
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 (DHFR)


(Pneumocystis carinii)
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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PubMed
0.00800n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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PubMed
0.143n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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PubMed
0.710n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

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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PubMed
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)

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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PubMed
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)

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)

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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PubMed
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)

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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3.40n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

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)

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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PubMed
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)

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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PubMed
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)

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)

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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PubMed
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)

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)

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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50135141
PNG
(6-[(2,5-Dichloro-phenylamino)-methyl]-pyrido[2,3-d...)
Show SMILES Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
Show InChI InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)
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PubMed
6.30n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay


Citation and Details
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)

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)

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)

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)

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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PubMed
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)

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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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9.70n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

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)

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)

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)

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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291786
PNG
(1-(3-Hexyloxy-phenyl)-6,6-dimethyl-1,6-dihydro-[1,...)
Show SMILES CCCCCCOc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C17H27N5O/c1-4-5-6-7-11-23-14-10-8-9-13(12-14)22-16(19)20-15(18)21-17(22,2)3/h8-10,12H,4-7,11H2,1-3H3,(H4,18,19,20,21)
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21.4n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291797
PNG
(6,6-Dimethyl-1-{3-[2-(3-trifluoromethyl-phenoxy)-e...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C20H22F3N5O2/c1-19(2)27-17(24)26-18(25)28(19)14-6-4-8-16(12-14)30-10-9-29-15-7-3-5-13(11-15)20(21,22)23/h3-8,11-12H,9-10H2,1-2H3,(H4,24,25,26,27)
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22.4n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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23n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291795
PNG
(CHEMBL441503 | {3-[3-(4,6-Diamino-2,2-dimethyl-2H-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(CO)c2)c1
Show InChI InChI=1S/C19H23N5O2/c1-19(2)23-17(20)22-18(21)24(19)15-7-3-6-14(9-15)12-26-16-8-4-5-13(10-16)11-25/h3-10,25H,11-12H2,1-2H3,(H4,20,21,22,23)
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25.1n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50405085
PNG
(CHEMBL6771)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2ccccc2)c1
Show InChI InChI=1S/C21H27N5O2/c1-21(2)25-19(22)24-20(23)26(21)16-9-8-12-18(15-16)28-14-7-6-13-27-17-10-4-3-5-11-17/h3-5,8-12,15H,6-7,13-14H2,1-2H3,(H4,22,23,24,25)
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38.0n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291780
PNG
(1-(3-Benzyloxy-phenyl)-6,6-dimethyl-1,6-dihydro-[1...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C18H21N5O/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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64.6n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50405062
PNG
(CHEMBL33677)
Show SMILES CCCCCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C17H27N5O/c1-4-5-6-7-12-23-14-10-8-13(9-11-14)22-16(19)20-15(18)21-17(22,2)3/h8-11H,4-7,12H2,1-3H3,(H4,18,19,20,21)
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100n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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110n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50405063
PNG
(CHEMBL427826)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H14F3N5/c1-11(2)19-9(16)18-10(17)20(11)8-5-3-7(4-6-8)12(13,14)15/h3-6H,1-2H3,(H4,16,17,18,19)
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132n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291774
PNG
(6,6-Dimethyl-1-(3-nitro-phenyl)-1,6-dihydro-[1,3,5...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H14N6O2/c1-11(2)15-9(12)14-10(13)16(11)7-4-3-5-8(6-7)17(18)19/h3-6H,1-2H3,(H4,12,13,14,15)
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132n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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151n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
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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152n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of the compound was reported with purified recombinant P. carnii Dihydrofolate reductase


J Med Chem 38: 4739-59 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50090051
PNG
(6,6-Dimethyl-1-p-tolyl-1,6-dihydro-[1,3,5]triazine...)
Show SMILES Cc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C12H17N5/c1-8-4-6-9(7-5-8)17-11(14)15-10(13)16-12(17,2)3/h4-7H,1-3H3,(H4,13,14,15,16)
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166n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291798
PNG
(1-(3-tert-Butyl-phenyl)-6,6-dimethyl-1,6-dihydro-[...)
Show SMILES CC(C)(C)c1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C15H23N5/c1-14(2,3)10-7-6-8-11(9-10)20-13(17)18-12(16)19-15(20,4)5/h6-9H,1-5H3,(H4,16,17,18,19)
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214n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407726
PNG
(CHEMBL174107)
Show SMILES CSc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C12H17N5S/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H4,13,14,15,16)
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251n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407732
PNG
(CHEMBL367266)
Show SMILES CCCCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C16H25N5O/c1-4-5-6-11-22-13-9-7-12(8-10-13)21-15(18)19-14(17)20-16(21,2)3/h7-10H,4-6,11H2,1-3H3,(H4,17,18,19,20)
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257n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291801
PNG
(6,6-Dimethyl-1-(3-tetradecyloxy-phenyl)-1,6-dihydr...)
Show SMILES CCCCCCCCCCCCCCOc1cccc(c1)N1C(N)=NC(N)=NC1(C)C
Show InChI InChI=1S/C25H43N5O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-31-22-18-16-17-21(20-22)30-24(27)28-23(26)29-25(30,2)3/h16-18,20H,4-15,19H2,1-3H3,(H4,26,27,28,29)
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331n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50407729
PNG
(CHEMBL119315 | GNF-Pf-784)
Show SMILES CCCCOc1ccc(cc1)N1C(=N)NC(=N)NC1(C)C
Show InChI InChI=1S/C15H23N5O/c1-4-5-10-21-12-8-6-11(7-9-12)20-14(17)18-13(16)19-15(20,2)3/h6-9H,4-5,10H2,1-3H3,(H4,16,17,18,19)
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631n/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)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291773
PNG
(CHEMBL21051 | [3-(4,6-Diamino-2,2-dimethyl-2H-[1,3...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(O)c1ccccc1
Show InChI InChI=1S/C18H21N5O/c1-18(2)22-16(19)21-17(20)23(18)14-10-6-9-13(11-14)15(24)12-7-4-3-5-8-12/h3-11,15,24H,1-2H3,(H4,19,20,21,22)
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1.17E+3n/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)

More data for this
Ligand-Target Pair
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