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PubMed code 2016722

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50005859
PNG
(5-Amino-2-{4-[(2,4-diamino-pyrido[3,2-d]pyrimidin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C20H24N8O3/c21-9-1-2-15(19(30)31)26-18(29)11-3-5-12(6-4-11)24-10-13-7-8-14-16(25-13)17(22)28-20(23)27-14/h3-8,15,24H,1-2,9-10,21H2,(H,26,29)(H,30,31)(H4,22,23,27,28)
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011890
PNG
(5-Amino-2-{4-[(2,4-diamino-quinazolin-6-ylmethyl)-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H25N7O3/c22-9-1-2-17(20(30)31)26-19(29)13-4-6-14(7-5-13)25-11-12-3-8-16-15(10-12)18(23)28-21(24)27-16/h3-8,10,17,25H,1-2,9,11,22H2,(H,26,29)(H,30,31)(H4,23,24,27,28)
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n/an/a 35n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011888
PNG
(5-(Carboxymethyl-amino)-2-{4-[(2,4-diamino-pteridi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H27N9O5/c1-31(11-13-9-26-19-17(27-13)18(23)29-22(24)30-19)14-6-4-12(5-7-14)20(34)28-15(21(35)36)3-2-8-25-10-16(32)33/h4-7,9,15,25H,2-3,8,10-11H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,23,24,26,29,30)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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n/an/a 72n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 160n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011891
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H24N6O4/c22-9-1-2-17(20(30)31)25-18(28)13-4-6-14(7-5-13)24-11-12-3-8-16-15(10-12)19(29)27-21(23)26-16/h3-8,10,17,24H,1-2,9,11,22H2,(H,25,28)(H,30,31)(H3,23,26,27,29)
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n/an/a 750n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011887
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pyrido[2,...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H23N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,8,10,15,23H,1-2,7,9,21H2,(H,25,28)(H,30,31)(H3,22,24,26,27,29)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011889
PNG
(5-Amino-2-{4-[(2,4-diamino-pyrido[2,3-d]pyrimidin-...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H24N8O3/c21-7-1-2-15(19(30)31)26-18(29)12-3-5-13(6-4-12)24-9-11-8-14-16(22)27-20(23)28-17(14)25-10-11/h3-6,8,10,15,24H,1-2,7,9,21H2,(H,26,29)(H,30,31)(H4,22,23,25,27,28)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.


J Med Chem 34: 1447-54 (1991)


BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%