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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'delcamp' and Initial = 'tj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405088
PNG
(CHEMBL31004)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(CSc2ccccc2)cc1 |t:3,6|
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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47n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405074
PNG
(CHEMBL34627)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(cc2)C(N)=O)cc1 |t:3,6|
Show InChI InChI=1S/C19H22N6O2/c1-19(2)24-17(21)23-18(22)25(19)14-7-9-15(10-8-14)27-11-12-3-5-13(6-4-12)16(20)26/h3-10H,11H2,1-2H3,(H2,20,26)(H4,21,22,23,24)
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405052
PNG
(CHEMBL283916)
Show SMILES Cc1cccc(SCc2ccc(cc2)N2C(N)=NC(N)=NC2(C)C)c1 |c:17,20|
Show InChI InChI=1S/C19H23N5S/c1-13-5-4-6-16(11-13)25-12-14-7-9-15(10-8-14)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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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405070
PNG
(CHEMBL30681)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(cc2)S(N)(=O)=O)cc1 |t:3,6|
Show InChI InChI=1S/C18H22N6O3S/c1-18(2)23-16(19)22-17(20)24(18)13-5-7-14(8-6-13)27-11-12-3-9-15(10-4-12)28(21,25)26/h3-10H,11H2,1-2H3,(H2,21,25,26)(H4,19,20,22,23)
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62n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405102
PNG
(CHEMBL30475)
Show SMILES Cc1ccccc1SCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:19,22|
Show InChI InChI=1S/C19H23N5S/c1-13-6-4-5-7-16(13)25-12-14-8-10-15(11-9-14)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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66n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405072
PNG
(CHEMBL33010)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(CO)cc2)cc1 |t:3,6|
Show InChI InChI=1S/C19H23N5O2/c1-19(2)23-17(20)22-18(21)24(19)15-7-9-16(10-8-15)26-12-14-5-3-13(11-25)4-6-14/h3-10,25H,11-12H2,1-2H3,(H4,20,21,22,23)
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76n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405055
PNG
(CHEMBL283173)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)cc1 |t:3,6|
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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98n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405049
PNG
(CHEMBL285019)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccc(Cl)cc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H20ClN5S/c1-18(2)23-16(20)22-17(21)24(18)14-7-9-15(10-8-14)25-11-12-3-5-13(19)6-4-12/h3-10H,11H2,1-2H3,(H4,20,21,22,23)
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107n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405043
PNG
(1-(4-(Benzyloxy)phenyl)-6,6-dimethyl-1,6-dihydro-1...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H21N5O/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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117n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405073
PNG
(CHEMBL33014)
Show SMILES CCCCCCCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:18,21|
Show InChI InChI=1S/C20H33N5/c1-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)25-19(22)23-18(21)24-20(25,2)3/h12-15H,4-11H2,1-3H3,(H4,21,22,23,24)
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302n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405054
PNG
(CHEMBL7035)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 |t:3,6|
Show InChI InChI=1S/C18H19Cl2N5O/c1-18(2)24-16(21)23-17(22)25(18)12-4-6-13(7-5-12)26-10-11-3-8-14(19)15(20)9-11/h3-9H,10H2,1-2H3,(H4,21,22,23,24)
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347n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405046
PNG
(CHEMBL6962)
Show SMILES CCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:13,16|
Show InChI InChI=1S/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)
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537n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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631n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50090050
PNG
(1-(4-Fluoro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1 |t:3,6|
Show InChI InChI=1S/C11H14FN5/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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708n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405051
PNG
(CHEMBL33389)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCCOc2ccc(N)cc2)cc1 |t:3,6|
Show InChI InChI=1S/C19H24N6O2/c1-19(2)24-17(21)23-18(22)25(19)14-5-9-16(10-6-14)27-12-11-26-15-7-3-13(20)4-8-15/h3-10H,11-12,20H2,1-2H3,(H4,21,22,23,24)
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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 |c:10,13|
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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1.07E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405100
PNG
(CHEMBL32304)
Show SMILES CCCCCCCCCCCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:22,25|
Show InChI InChI=1S/C23H39N5O/c1-4-5-6-7-8-9-10-11-12-13-18-29-20-16-14-19(15-17-20)28-22(25)26-21(24)27-23(28,2)3/h14-17H,4-13,18H2,1-3H3,(H4,24,25,26,27)
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1.41E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50090067
PNG
(6,6-Dimethyl-1-phenyl-1,6-dihydro-[1,3,5]triazine-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccccc1 |t:3,6|
Show InChI InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)
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1.66E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50090075
PNG
(1-(4-Bromo-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1 |t:3,6|
Show InChI InChI=1S/C11H14BrN5/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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1.74E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405075
PNG
(CHEMBL34794)
Show SMILES CCCCCCCCCCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:21,24|
Show InChI InChI=1S/C22H37N5O/c1-4-5-6-7-8-9-10-11-12-17-28-19-15-13-18(14-16-19)27-21(24)25-20(23)26-22(27,2)3/h13-16H,4-12,17H2,1-3H3,(H4,23,24,25,26)
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2.09E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405057
PNG
(CHEMBL6661)
Show SMILES CC(C)(C)c1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:13,16|
Show InChI InChI=1S/C15H23N5/c1-14(2,3)10-6-8-11(9-7-10)20-13(17)18-12(16)19-15(20,4)5/h6-9H,1-5H3,(H4,16,17,18,19)
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2.19E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405098
PNG
(CHEMBL30370)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)N2CCOCC2)cc1 |t:3,6|
Show InChI InChI=1S/C17H24N6O3/c1-17(2)21-15(18)20-16(19)23(17)12-3-5-13(6-4-12)26-11-14(24)22-7-9-25-10-8-22/h3-6H,7-11H2,1-2H3,(H4,18,19,20,21)
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2.19E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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2.63E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405045
PNG
(CHEMBL34680)
Show SMILES CCCOc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:13,16|
Show InChI InChI=1S/C14H21N5O/c1-4-9-20-11-7-5-10(6-8-11)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4,9H2,1-3H3,(H4,15,16,17,18)
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2.69E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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2.95E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405048
PNG
(CHEMBL7341)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1 |t:3,6|
Show InChI InChI=1S/C11H14IN5/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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3.09E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405047
PNG
(CHEMBL284157)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C#Cc1ccccc1 |t:3,6|
Show InChI InChI=1S/C19H19N5/c1-19(2)23-17(20)22-18(21)24(19)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-7,10-13H,1-2H3,(H4,20,21,22,23)
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3.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405035
PNG
(CHEMBL266573)
Show SMILES COc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:11,14|
Show InChI InChI=1S/C12H17N5O/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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4.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405077
PNG
(CHEMBL33499)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(N)cc1 |t:3,6|
Show InChI InChI=1S/C11H16N6/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,12H2,1-2H3,(H4,13,14,15,16)
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2.24E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405081
PNG
(CHEMBL34158)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1 |t:3,6|
Show InChI InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(17)6-4-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
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2.69E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405064
PNG
(CHEMBL269018)
Show SMILES CC(=O)c1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:12,15|
Show InChI InChI=1S/C13H17N5O/c1-8(19)9-4-6-10(7-5-9)18-12(15)16-11(14)17-13(18,2)3/h4-7H,1-3H3,(H4,14,15,16,17)
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3.16E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405060
PNG
(CHEMBL30837)
Show SMILES CC(=O)Nc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:13,16|
Show InChI InChI=1S/C13H18N6O/c1-8(20)16-9-4-6-10(7-5-9)19-12(15)17-11(14)18-13(19,2)3/h4-7H,1-3H3,(H,16,20)(H4,14,15,17,18)
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5.89E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405080
PNG
(CHEMBL32652)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)S(C)(=O)=O |t:3,6|
Show InChI InChI=1S/C12H17N5O2S/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(7-5-8)20(3,18)19/h4-7H,1-3H3,(H4,13,14,15,16)
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8.32E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405061
PNG
(CHEMBL6836)
Show SMILES COC(=O)c1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:13,16|
Show InChI InChI=1S/C13H17N5O2/c1-13(2)17-11(14)16-12(15)18(13)9-6-4-8(5-7-9)10(19)20-3/h4-7H,1-3H3,(H4,14,15,16,17)
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1.41E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405086
PNG
(CHEMBL428478)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)S(N)(=O)=O |t:3,6|
Show InChI InChI=1S/C11H16N6O2S/c1-11(2)16-9(12)15-10(13)17(11)7-3-5-8(6-4-7)20(14,18)19/h3-6H,1-2H3,(H2,14,18,19)(H4,12,13,15,16)
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1.55E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405044
PNG
(CHEMBL33571)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C#N |t:3,6|
Show InChI InChI=1S/C12H14N6/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-8(7-13)4-6-9/h3-6H,1-2H3,(H4,14,15,16,17)
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2.04E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405053
PNG
(CHEMBL284553)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C(N)=O |t:3,6|
Show InChI InChI=1S/C12H16N6O/c1-12(2)17-10(14)16-11(15)18(12)8-5-3-7(4-6-8)9(13)19/h3-6H,1-2H3,(H2,13,19)(H4,14,15,16,17)
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2.29E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405079
PNG
(CHEMBL6613)
Show SMILES CCOC(=O)c1ccc(cc1)N1C(N)=NC(N)=NC1(C)C |c:14,17|
Show InChI InChI=1S/C14H19N5O2/c1-4-21-11(20)9-5-7-10(8-6-9)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18)
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3.47E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 144-9 (1984)


BindingDB Entry DOI: 10.7270/Q28K7C96
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405650
PNG
(CHEMBL37061)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H21ClN6O5/c22-17-11(3-6-13-16(17)18(23)28-21(24)27-13)9-25-12-4-1-10(2-5-12)19(31)26-14(20(32)33)7-8-15(29)30/h1-6,14,25H,7-9H2,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)
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n/an/a 3.80n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026274
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-methyl-a...)
Show SMILES CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24N6O5/c1-28(11-12-2-7-16-15(10-12)19(23)27-22(24)26-16)14-5-3-13(4-6-14)20(31)25-17(21(32)33)8-9-18(29)30/h2-7,10,17H,8-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
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n/an/a 3.90n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405648
PNG
(CHEMBL36866)
Show SMILES Cc1c(NCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C22H24N6O5/c1-11-14(6-7-15-18(11)19(23)28-22(24)27-15)25-10-12-2-4-13(5-3-12)20(31)26-16(21(32)33)8-9-17(29)30/h2-7,16,25H,8-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)
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n/an/a 4.10n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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n/an/a 4.5n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026275
PNG
(2-(4-{[(2,4-Diamino-quinazolin-6-yl)-methyl-amino]...)
Show SMILES CN(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C22H24N6O5/c1-28(14-6-7-16-15(10-14)19(23)27-22(24)26-16)11-12-2-4-13(5-3-12)20(31)25-17(21(32)33)8-9-18(29)30/h2-7,10,17H,8-9,11H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,23,24,26,27)
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n/an/a 4.60n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405647
PNG
(CHEMBL141648)
Show SMILES Nc1nc(N)c2cc(ccc2n1)N(CC#C)Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H24N6O5/c1-2-11-30(16-7-8-18-17(12-16)21(25)29-24(26)28-18)13-14-3-5-15(6-4-14)22(33)27-19(23(34)35)9-10-20(31)32/h1,3-8,12,19H,9-11,13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)
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n/an/a 5.30n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50405643
PNG
(CHEMBL141576)
Show SMILES Nc1nc(N)c2cc(ccc2n1)N(CC=C)Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N6O5/c1-2-11-30(16-7-8-18-17(12-16)21(25)29-24(26)28-18)13-14-3-5-15(6-4-14)22(33)27-19(23(34)35)9-10-20(31)32/h2-8,12,19H,1,9-11,13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)
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n/an/a 5.40n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026277
PNG
(2-(4-{[(2,4-Diamino-quinazolin-6-yl)-formyl-amino]...)
Show SMILES Nc1nc(N)c2cc(ccc2n1)N(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C=O
Show InChI InChI=1S/C22H22N6O6/c23-19-15-9-14(5-6-16(15)26-22(24)27-19)28(11-29)10-12-1-3-13(4-2-12)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)
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n/an/a 5.70n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026276
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-formyl-a...)
Show SMILES Nc1nc(N)c2cc(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)
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n/an/a 5.80n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50026272
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-b...)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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n/an/a 8.60n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50025236
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-fo...)
Show SMILES Nc1nc2ccc(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)
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n/an/a 11n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells


J Med Chem 31: 449-54 (1988)


BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
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