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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'stammers' and Initial = 'dk'   
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)
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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0.0210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026300
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
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0.0240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026300
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
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0.0240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026308
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1OC
Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(15(12)25-2)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)
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0.0350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026308
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1OC
Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(15(12)25-2)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)
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0.0350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026318
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)
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0.0500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026318
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)
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0.0500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026314
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1OC
Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(16(13)26-2)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)
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0.0660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026314
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1OC
Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(16(13)26-2)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)
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0.0660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026307
PNG
(3-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-23-11-6-9(5-10-8-19-16(18)20-15(10)17)7-12(14(11)24-2)25-4-3-13(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)(H4,17,18,19,20)
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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026307
PNG
(3-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-23-11-6-9(5-10-8-19-16(18)20-15(10)17)7-12(14(11)24-2)25-4-3-13(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)(H4,17,18,19,20)
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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026317
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-15-10-12(9-14(25-2)17(15)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026317
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-15-10-12(9-14(25-2)17(15)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026316
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-3)28-7-5-4-6-16(24)26-2/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026316
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-3)28-7-5-4-6-16(24)26-2/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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0.760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026306
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-3)29-8-6-4-5-7-17(25)27-2/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)
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0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026306
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-3)29-8-6-4-5-7-17(25)27-2/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)
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0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
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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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
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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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026304
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C21H30N4O5/c1-27-16-11-14(10-15-13-24-21(23)25-20(15)22)12-17(19(16)29-3)30-9-7-5-4-6-8-18(26)28-2/h11-13H,4-10H2,1-3H3,(H4,22,23,24,25)
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026304
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C21H30N4O5/c1-27-16-11-14(10-15-13-24-21(23)25-20(15)22)12-17(19(16)29-3)30-9-7-5-4-6-8-18(26)28-2/h11-13H,4-10H2,1-3H3,(H4,22,23,24,25)
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026313
PNG
(5-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(O)=O
Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(26-2)16(13)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026309
PNG
(4-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...)
Show SMILES CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C19H26N4O5/c1-4-27-16(24)6-5-7-28-17-14(25-2)9-12(10-15(17)26-3)8-13-11-22-19(21)23-18(13)20/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026302
PNG
(CHEMBL14201 | [5-(2,4-Diamino-pyrimidin-5-ylmethyl...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCC(O)=O)c1OC
Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(13(10)23-2)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026302
PNG
(CHEMBL14201 | [5-(2,4-Diamino-pyrimidin-5-ylmethyl...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCC(O)=O)c1OC
Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(13(10)23-2)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026305
PNG
(CHEMBL322001 | [4-(2,4-Diamino-pyrimidin-5-ylmethy...)
Show SMILES CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C17H22N4O5/c1-4-25-14(22)9-26-15-12(23-2)6-10(7-13(15)24-3)5-11-8-20-17(19)21-16(11)18/h6-8H,4-5,9H2,1-3H3,(H4,18,19,20,21)
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2.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026310
PNG
(6-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(O)=O
Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(27-2)17(14)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026301
PNG
(5-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...)
Show SMILES COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(26-2)17(14)28-7-5-4-6-16(24)27-3/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
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4.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026311
PNG
(4-[4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(O)=O
Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(25-2)15(12)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Relative Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50367239
PNG
(CHEMBL318078)
Show SMILES COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C20H28N4O5/c1-26-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(27-2)18(15)29-8-6-4-5-7-17(25)28-3/h10-12H,4-9H2,1-3H3,(H4,21,22,23,24)
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9.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026315
PNG
(CHEMBL266611 | [5-(2,4-Diamino-pyrimidin-5-ylmethy...)
Show SMILES COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-22-11-5-9(4-10-7-19-16(18)20-15(10)17)6-12(14(11)24-3)25-8-13(21)23-2/h5-7H,4,8H2,1-3H3,(H4,17,18,19,20)
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026315
PNG
(CHEMBL266611 | [5-(2,4-Diamino-pyrimidin-5-ylmethy...)
Show SMILES COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-22-11-5-9(4-10-7-19-16(18)20-15(10)17)6-12(14(11)24-3)25-8-13(21)23-2/h5-7H,4,8H2,1-3H3,(H4,17,18,19,20)
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50367240
PNG
(CHEMBL104675)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(O)=O
Show InChI InChI=1S/C15H18N4O5/c1-22-10-4-8(3-9-6-18-15(17)19-14(9)16)5-11(23-2)13(10)24-7-12(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)(H4,16,17,18,19)
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1803
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3w | 2-amino...)
Show SMILES Cc1cc(Br)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11BrN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1804
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3x | 2-amino...)
Show SMILES Cc1cc(Cl)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11ClN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050533
PNG
(6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL | 6-...)
Show SMILES CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
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n/an/a 6n/an/an/an/an/an/a



Oxford

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 reverse transcriptase


J Med Chem 39: 1589-600 (1996)


Article DOI: 10.1021/jm960056x
BindingDB Entry DOI: 10.7270/Q23X85QC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1802
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3v, 739W94 |...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 8n/an/an/an/an/an/a



Oxford

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 reverse transcriptase


J Med Chem 39: 1589-600 (1996)


Article DOI: 10.1021/jm960056x
BindingDB Entry DOI: 10.7270/Q23X85QC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1805
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3y | 2-amino...)
Show SMILES COc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O3S/c1-10-6-11(20-2)8-12(7-10)21(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1801
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3u | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1778
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3ff | 2-amin...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C17H12N2O2S/c18-11-15-16(19)6-3-7-17(15)22(20,21)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,19H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1806
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3z | 2-amino...)
Show SMILES COc1cc(cc(c1)S(=O)(=O)c1cccc(N)c1C#N)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3S/c1-23-10-5-9(15(16,17)18)6-11(7-10)24(21,22)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1751
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1u | 2-amino...)
Show SMILES Nc1cccc(Sc2cc(Cl)cc(Cl)c2)c1C#N
Show InChI InChI=1S/C13H8Cl2N2S/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1753
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1w | 2-amino...)
Show SMILES COc1cc(C)cc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C15H14N2OS/c1-10-6-11(18-2)8-12(7-10)19-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1792
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3l | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C13H9BrN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1786
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3f | 2-amino...)
Show SMILES Cc1cccc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O2S/c1-10-4-2-5-11(8-10)19(17,18)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1800
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3t | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H8Cl2N2O2S/c14-8-4-5-10(15)13(6-8)20(18,19)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1776
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3dd | 2-amin...)
Show SMILES CCCCOc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C18H20N2O3S/c1-3-4-8-23-14-9-13(2)10-15(11-14)24(21,22)18-7-5-6-17(20)16(18)12-19/h5-7,9-11H,3-4,8,20H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1789
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3i | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H9ClN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1769
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2n | 2-amino...)
Show SMILES Cc1cc(C)cc(c1)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2OS/c1-10-6-11(2)8-12(7-10)19(18)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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