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Compile Data Set for Download or QSAR

Found 200 hits with Last Name = 'marlowe' and Initial = 'ck'   
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


(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 |t:3,6|
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)


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


(Pneumocystis carinii)		BDBM50407725
PNG
(CHEMBL6666)
Show SMILES CN(C)C(=O)c1cccc(COc2ccc(cc2Cl)N2C(N)=NC(N)=NC2(C)C)c1 |c:22,25|
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)


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


(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 |c:18,21|
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)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(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 |c:20,23|
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)


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


(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 |t:3,6|
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)


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


(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 |c:18,21|
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)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(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 |c:19,22|
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)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(Pneumocystis carinii)		BDBM50407733
PNG
(CHEMBL176987)
Show SMILES CCCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:17,20|
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)


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


(Pneumocystis carinii)		BDBM50407731
PNG
(CHEMBL174559)
Show SMILES CCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:16,19|
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)


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


(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 |c:19,22|
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)


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


(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 |t:3,6|
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)


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


(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 |c:18,21|
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)


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


(Pneumocystis carinii)		BDBM50407727
PNG
(CHEMBL172558)
Show SMILES CCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:15,18|
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)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(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 |c:21,24|
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)


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


(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 |t:3,6|
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)


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


(Pneumocystis carinii)		BDBM50407730
PNG
(CHEMBL176935)
Show SMILES CCCCCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:19,22|
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)


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


(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 |t:3,6,TLB:24:23:26:19.18.20,24:19:26:23.25.22,20:21:25:19.18.24,THB:20:19:25:21.26.22,22:21:18:23.25.24,22:23:18:21.26.20|
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)


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


(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 |c:20,23|
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)


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


(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)


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


(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 |c:21,24|
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)


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


(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 |c:17,20|
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)


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


(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 |c:16,19|
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)


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


(Homo sapiens (Human))		BDBM50405038
PNG
(CHEMBL33697)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(cc2Cl)S(F)(=O)=O)c(Cl)c1 |t:3,6|
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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 22.4n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR) enzyme

J Med Chem 38: 967-72 (1995)


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


(Escherichia coli)		BDBM50090054
PNG
(1-(3-Chloro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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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 from Pneumocystis carinii.

J Med Chem 38: 967-72 (1995)


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


(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 |t:3,6|
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)


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


(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 |t:3,6|
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)


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


(Pneumocystis carinii)		BDBM50405085
PNG
(CHEMBL6771)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2ccccc2)c1 |t:3,6|
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)


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


(Homo sapiens (Human))		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 |t:3,6|
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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 42.7n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR)

J Med Chem 38: 967-72 (1995)


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


(Escherichia coli)		BDBM50291765
PNG
(1-{3-[(4-Chloro-phenylamino)-methyl]-phenyl}-6,6-d...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(Cl)cc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21ClN6/c1-18(2)24-16(20)23-17(21)25(18)15-5-3-4-12(10-15)11-22-14-8-6-13(19)7-9-14/h3-10,22H,11H2,1-2H3,(H4,20,21,23,24)
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 44.7n/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)


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


(Escherichia coli)		BDBM50291792
PNG
(4-[3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(cc2)S(N)(=O)=O)c1 |t:3,6|
Show InChI InChI=1S/C18H23N7O2S/c1-18(2)24-16(19)23-17(20)25(18)14-5-3-4-12(10-14)11-22-13-6-8-15(9-7-13)28(21,26)27/h3-10,22H,11H2,1-2H3,(H2,21,26,27)(H4,19,20,23,24)
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 45.7n/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)


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


(Homo sapiens (Human))		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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 58.9n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR) enzyme

J Med Chem 38: 967-72 (1995)


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


(Escherichia coli)		BDBM50291767
PNG
(1-(3-Ethyl-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5...)
Show SMILES CCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C |c:11,14|
Show InChI InChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)
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 60.3n/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)


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


(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 |t:3,6|
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)


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


(Homo sapiens (Human))		BDBM50407725
PNG
(CHEMBL6666)
Show SMILES CN(C)C(=O)c1cccc(COc2ccc(cc2Cl)N2C(N)=NC(N)=NC2(C)C)c1 |c:22,25|
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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 77.6n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR) enzyme

J Med Chem 38: 967-72 (1995)


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


(Escherichia coli)		BDBM50291793
PNG
(6,6-Dimethyl-1-(3-trifluoromethyl-phenyl)-1,6-dihy...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(F)(F)F |t:3,6|
Show InChI InChI=1S/C12H14F3N5/c1-11(2)19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15/h3-6H,1-2H3,(H4,16,17,18,19)
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 77.6n/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)


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


(Homo sapiens (Human))		BDBM50090054
PNG
(1-(3-Chloro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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 93.3n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR) enzyme

J Med Chem 38: 967-72 (1995)


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


(Pneumocystis carinii)		BDBM50405062
PNG
(CHEMBL33677)
Show SMILES CCCCCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:16,19|
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)


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


(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 |t:3,6|
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)


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


(Escherichia coli)		BDBM50291779
PNG
(3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C#N |t:3,6|
Show InChI InChI=1S/C12H14N6/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H4,14,15,16,17)
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 117n/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)


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


(Pneumocystis carinii)		BDBM50405063
PNG
(CHEMBL427826)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C(F)(F)F |t:3,6|
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)


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


(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 |t:3,6|
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)


BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
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