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PubMed code 23792351

Compile data set for download or QSAR
Found 15 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 (DHFR)


(Bos taurus (Cattle))
BDBM50438444
PNG
(CHEMBL2414370)
Show SMILES COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1
Show InChI InChI=1S/C20H18N6O2S3/c1-27-13-8-9-15(16(10-13)28-2)26-17(24-25-20(26)30)14-11-31-19(22-14)23-18(29)21-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,25,30)(H2,21,22,23,29)
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n/an/a 30n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
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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n/an/a 80n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438443
PNG
(CHEMBL2414364)
Show SMILES COc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(n1)N(C(C)=O)C(C)=O
Show InChI InChI=1S/C16H15N5O3S2/c1-9(22)20(10(2)23)16-17-13(8-26-16)14-18-19-15(25)21(14)11-4-6-12(24-3)7-5-11/h4-8H,1-3H3,(H,19,25)
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n/an/a 5.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438442
PNG
(CHEMBL2414365)
Show SMILES COc1ccc(c(OC)c1)-n1c(n[nH]c1=S)-c1csc(n1)N(C(C)=O)C(C)=O
Show InChI InChI=1S/C17H17N5O4S2/c1-9(23)21(10(2)24)17-18-12(8-28-17)15-19-20-16(27)22(15)13-6-5-11(25-3)7-14(13)26-4/h5-8H,1-4H3,(H,20,27)
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n/an/a 8.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438440
PNG
(CHEMBL2414371)
Show SMILES Cc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1
Show InChI InChI=1S/C19H16N6S3/c1-12-7-9-14(10-8-12)25-16(23-24-19(25)27)15-11-28-18(21-15)22-17(26)20-13-5-3-2-4-6-13/h2-11H,1H3,(H,24,27)(H2,20,21,22,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438441
PNG
(CHEMBL2414362)
Show SMILES CC(=O)N(C(C)=O)c1nc(cs1)-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN5O2S2/c1-8(22)20(9(2)23)15-17-12(7-25-15)13-18-19-14(24)21(13)11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438439
PNG
(CHEMBL2414366)
Show SMILES CC(=O)N(C(C)=O)c1nc(cs1)-c1n[nH]c(=S)n1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H17N5O3S2/c1-13(27)25(14(2)28)21-22-18(12-31-21)19-23-24-20(30)26(19)15-8-10-17(11-9-15)29-16-6-4-3-5-7-16/h3-12H,1-2H3,(H,24,30)
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n/an/a 1.50E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438438
PNG
(CHEMBL2414374)
Show SMILES Nc1nc(cs1)-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H8ClN5S2/c12-6-1-3-7(4-2-6)17-9(15-16-11(17)18)8-5-19-10(13)14-8/h1-5H,(H2,13,14)(H,16,18)
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n/an/a 1.80E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438437
PNG
(CHEMBL2414376)
Show SMILES COc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(N)n1
Show InChI InChI=1S/C12H11N5OS2/c1-18-8-4-2-7(3-5-8)17-10(15-16-12(17)19)9-6-20-11(13)14-9/h2-6H,1H3,(H2,13,14)(H,16,19)
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n/an/a 2.10E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438435
PNG
(CHEMBL2414377)
Show SMILES Cc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(N)n1
Show InChI InChI=1S/C12H11N5S2/c1-7-2-4-8(5-3-7)17-10(15-16-12(17)18)9-6-19-11(13)14-9/h2-6H,1H3,(H2,13,14)(H,16,18)
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n/an/a 2.40E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438436
PNG
(CHEMBL2414375)
Show SMILES COc1ccccc1-n1c(n[nH]c1=S)-c1csc(N)n1
Show InChI InChI=1S/C12H11N5OS2/c1-18-9-5-3-2-4-8(9)17-10(15-16-12(17)19)7-6-20-11(13)14-7/h2-6H,1H3,(H2,13,14)(H,16,19)
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n/an/a 2.40E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438434
PNG
(CHEMBL2414369)
Show SMILES COc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1
Show InChI InChI=1S/C19H16N6OS3/c1-26-14-9-7-13(8-10-14)25-16(23-24-19(25)28)15-11-29-18(21-15)22-17(27)20-12-5-3-2-4-6-12/h2-11H,1H3,(H,24,28)(H2,20,21,22,27)
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n/an/a 3.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438433
PNG
(CHEMBL2414361)
Show SMILES CC(=O)N(C(C)=O)c1nc(cs1)-c1n[nH]c(=S)n1-c1ccccc1
Show InChI InChI=1S/C15H13N5O2S2/c1-9(21)19(10(2)22)15-16-12(8-24-15)13-17-18-14(23)20(13)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,18,23)
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n/an/a 3.50E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438432
PNG
(CHEMBL2414372)
Show SMILES S=C(Nc1nc(cs1)-c1n[nH]c(=S)n1-c1ccc(Oc2ccccc2)cc1)Nc1ccccc1
Show InChI InChI=1S/C24H18N6OS3/c32-22(25-16-7-3-1-4-8-16)27-23-26-20(15-34-23)21-28-29-24(33)30(21)17-11-13-19(14-12-17)31-18-9-5-2-6-10-18/h1-15H,(H,29,33)(H2,25,26,27,32)
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n/an/a 3.50E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50438431
PNG
(CHEMBL2414367)
Show SMILES Clc1ccc(cc1)-n1c(n[nH]c1=S)-c1csc(NC(=S)Nc2ccccc2)n1
Show InChI InChI=1S/C18H13ClN6S3/c19-11-6-8-13(9-7-11)25-15(23-24-18(25)27)14-10-28-17(21-14)22-16(26)20-12-4-2-1-3-5-12/h1-10H,(H,24,27)(H2,20,21,22,26)
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n/an/a 4.00E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR measured every 1 min for 10 mins


Eur J Med Chem 66: 135-45 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.039
BindingDB Entry DOI: 10.7270/Q21C1Z9Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%