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Compile Data Set for Download or QSAR

Found 95 hits Enz. Inhib. hit(s) with Target = 'Taq polymerase 1' AND taxid = 271   
Target
(Institution)
LigandTarget
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
Taq polymerase 1


(Thermus aquaticus)
BDBM50123623
PNG
((R)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m1/s1
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PubMed
n/an/a 60n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196500
PNG
(CHEMBL224754 | trimethyl(2-{6,8,17,19-tetraoxo-18-...)
Show SMILES C[N+](C)(C)CCn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(CC[N+](C)(C)C)c5=O
Show InChI InChI=1S/C34H34N4O4/c1-37(2,3)17-15-35-31(39)23-11-7-19-21-9-13-25-30-26(34(42)36(33(25)41)16-18-38(4,5)6)14-10-22(28(21)30)20-8-12-24(32(35)40)29(23)27(19)20/h7-14H,15-18H2,1-6H3/q+2
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PubMed
n/an/a 150n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196492
PNG
(2,9-bis-[2-(2-hydroxy-ethylamino)-ethyl]-anthra[2,...)
Show SMILES OCCNCCn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(CCNCCO)c5=O
Show InChI InChI=1S/C32H28N4O6/c37-15-11-33-9-13-35-29(39)21-5-1-17-18-2-6-23-28-24(32(42)36(31(23)41)14-10-34-12-16-38)8-4-20(26(18)28)19-3-7-22(30(35)40)27(21)25(17)19/h1-8,33-34,37-38H,9-16H2
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n/an/a 200n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50123624
PNG
((S)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196491
PNG
(2,9-bis-(2-dimethylamino-ethyl)-anthra[2,1,9-def;6...)
Show SMILES CN(C)CCn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(CCN(C)C)c5=O
Show InChI InChI=1S/C32H28N4O4/c1-33(2)13-15-35-29(37)21-9-5-17-19-7-11-23-28-24(32(40)36(31(23)39)16-14-34(3)4)12-8-20(26(19)28)18-6-10-22(30(35)38)27(21)25(17)18/h5-12H,13-16H2,1-4H3
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n/an/a 900n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50111320
PNG
(CHEMBL274096 | N'-(10-Methoxy-13H-5,13-diaza-diben...)
Show SMILES COc1ccc2c3[nH]c4c(c(NCCCN(C)C)nc5ccccc45)c3ccc2c1
Show InChI InChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-20-11-9-16-15-17(30-3)10-12-18(16)23(20)28-24(22)19-7-4-5-8-21(19)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)
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n/an/a 900n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Taq DNA polymerase


Bioorg Med Chem Lett 12: 1071-4 (2002)

More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196501
PNG
(2,7-bis-(2-dimethylamino-ethyl)-benzo[lmn][3,8]phe...)
Show SMILES CN(C)CCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCN(C)C)c3=O
Show InChI InChI=1S/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3
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Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321610
PNG
(7-((6-chloropyridin-3-yl)methoxy)-2-(4-((6-chlorop...)
Show SMILES Oc1cc(OCc2ccc(Cl)nc2)cc2oc(cc(=O)c12)-c1ccc(OCc2ccc(Cl)nc2)cc1
Show InChI InChI=1S/C27H18Cl2N2O5/c28-25-7-1-16(12-30-25)14-34-19-5-3-18(4-6-19)23-11-22(33)27-21(32)9-20(10-24(27)36-23)35-15-17-2-8-26(29)31-13-17/h1-13,32H,14-15H2
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PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50123624
PNG
((S)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m0/s1
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PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase by TRAP assay


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50111323
PNG
(CHEMBL276202 | N'-(11-Methoxy-13H-5,13-diaza-diben...)
Show SMILES COc1ccc2ccc3c([nH]c4c3c(NCCCN(C)C)nc3ccccc43)c2c1
Show InChI InChI=1S/C25H26N4O/c1-29(2)14-6-13-26-25-22-19-12-10-16-9-11-17(30-3)15-20(16)23(19)28-24(22)18-7-4-5-8-21(18)27-25/h4-5,7-12,15,28H,6,13-14H2,1-3H3,(H,26,27)
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PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Taq DNA polymerase


Bioorg Med Chem Lett 12: 1071-4 (2002)

More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50123622
PNG
(6-[3-amino-(3R)-tetrahydro-1H-1-pyrrolyl]-5-fluoro...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1cc4c(ccc5ccccc45)cc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m1/s1
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PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327442
PNG
(3-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)-...)
Show SMILES CC(=O)N1N=C(CC1c1ccccc1)c1cc2c(Br)cccc2oc1=O
Show InChI InChI=1S/C20H15BrN2O3/c1-12(24)23-18(13-6-3-2-4-7-13)11-17(22-23)15-10-14-16(21)8-5-9-19(14)26-20(15)25/h2-10,18H,11H2,1H3
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PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196498
PNG
(CHEMBL275860 | NDI-1 | trimethyl(3-{5,7,12,14-tetr...)
Show SMILES C[N+](C)(C)CCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCC[N+](C)(C)C)c3=O
Show InChI InChI=1S/C26H34N4O4/c1-29(2,3)15-7-13-27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-8-16-30(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50111322
PNG
(CHEMBL274335 | N,N-Dimethyl-N'-(11-nitro-13H-5,13-...)
Show SMILES CN(C)CCCNc1nc2ccccc2c2[nH]c3c(ccc4ccc(cc34)[N+]([O-])=O)c12
Show InChI InChI=1S/C24H23N5O2/c1-28(2)13-5-12-25-24-21-18-11-9-15-8-10-16(29(30)31)14-19(15)22(18)27-23(21)17-6-3-4-7-20(17)26-24/h3-4,6-11,14,27H,5,12-13H2,1-2H3,(H,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Taq DNA polymerase


Bioorg Med Chem Lett 12: 1071-4 (2002)

More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321611
PNG
(7-((6-chloropyridin-3-yl)methoxy)-2-(4-((6-chlorop...)
Show SMILES Clc1ccc(COc2ccc(cc2)-c2cc(=O)c3ccc(OCc4ccc(Cl)nc4)cc3o2)cn1
Show InChI InChI=1S/C27H18Cl2N2O4/c28-26-9-1-17(13-30-26)15-33-20-5-3-19(4-6-20)24-12-23(32)22-8-7-21(11-25(22)35-24)34-16-18-2-10-27(29)31-14-18/h1-14H,15-16H2
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196495
PNG
(CHEMBL225507 | trimethyl(2-{5,7,12,14-tetraoxo-13-...)
Show SMILES C[N+](C)(C)CCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CC[N+](C)(C)C)c3=O
Show InChI InChI=1S/C24H30N4O4/c1-27(2,3)13-11-25-21(29)15-7-9-17-20-18(10-8-16(19(15)20)22(25)30)24(32)26(23(17)31)12-14-28(4,5)6/h7-10H,11-14H2,1-6H3/q+2
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196493
PNG
((N,N0-bis[2-(1-piperidino)ethyl]-3,4,9,10-perylene...)
Show SMILES O=c1n(CCN2CCCCC2)c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)n(CCN1CCCCC1)c5=O
Show InChI InChI=1S/C38H36N4O4/c43-35-27-11-7-23-25-9-13-29-34-30(38(46)42(37(29)45)22-20-40-17-5-2-6-18-40)14-10-26(32(25)34)24-8-12-28(33(27)31(23)24)36(44)41(35)21-19-39-15-3-1-4-16-39/h7-14H,1-6,15-22H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50123623
PNG
((R)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase by TRAP assay


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50123621
PNG
(6-[3-amino-(3S)-tetrahydro-1H-1-pyrrolyl]-5-fluoro...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1cc4c(ccc5ccccc45)cc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196496
PNG
(2,7-bis-[2-(2-hydroxy-ethylamino)-ethyl]-benzo[lmn...)
Show SMILES OCCNCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCNCCO)c3=O
Show InChI InChI=1S/C22H24N4O6/c27-11-7-23-5-9-25-19(29)13-1-2-14-18-16(4-3-15(17(13)18)21(25)31)22(32)26(20(14)30)10-6-24-8-12-28/h1-4,23-24,27-28H,5-12H2
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327440
PNG
(3-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)-...)
Show SMILES CC(=O)N1N=C(CC1c1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C20H16N2O3/c1-13(23)22-18(14-7-3-2-4-8-14)12-17(21-22)16-11-15-9-5-6-10-19(15)25-20(16)24/h2-11,18H,12H2,1H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321616
PNG
(7-((6-chloropyridin-3-yl)methoxy)-2-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2ccc(OCc3ccc(Cl)nc3)cc2o1
Show InChI InChI=1S/C22H16ClNO4/c1-26-16-5-3-15(4-6-16)20-11-19(25)18-8-7-17(10-21(18)28-20)27-13-14-2-9-22(23)24-12-14/h2-12H,13H2,1H3
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n/an/a 6.40E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196503
PNG
(2,7-Bis-(3-dimethylamino-propyl)-benzo[lmn][3,8]ph...)
Show SMILES CN(C)CCCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CCCN(C)C)c3=O
Show InChI InChI=1S/C24H28N4O4/c1-25(2)11-5-13-27-21(29)15-7-9-17-20-18(10-8-16(19(15)20)22(27)30)24(32)28(23(17)31)14-6-12-26(3)4/h7-10H,5-6,11-14H2,1-4H3
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321614
PNG
(2-(4-((6-chloropyridin-3-yl)methoxy)phenyl)-5,7-di...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OCc2ccc(Cl)nc2)cc1
Show InChI InChI=1S/C21H14ClNO5/c22-20-6-1-12(10-23-20)11-27-15-4-2-13(3-5-15)18-9-17(26)21-16(25)7-14(24)8-19(21)28-18/h1-10,24-25H,11H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321615
PNG
(7-((6-chloropyridin-3-yl)methoxy)-3-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1coc2cc(OCc3ccc(Cl)nc3)ccc2c1=O
Show InChI InChI=1S/C22H16ClNO4/c1-26-16-5-3-15(4-6-16)19-13-28-20-10-17(7-8-18(20)22(19)25)27-12-14-2-9-21(23)24-11-14/h2-11,13H,12H2,1H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343037
PNG
((5-(2-Hydroxyphenyl)-3-methyl-4,5-dihydropyrazol-1...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)C(=O)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-12-11-15(14-9-5-6-10-16(14)20)19(18-12)17(21)13-7-3-2-4-8-13/h2-10,15,20H,11H2,1H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327443
PNG
(3-(1-acetyl-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyr...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(O)cc1)c1cc2c(Br)cccc2oc1=O
Show InChI InChI=1S/C20H15BrN2O4/c1-11(24)23-18(12-5-7-13(25)8-6-12)10-17(22-23)15-9-14-16(21)3-2-4-19(14)27-20(15)26/h2-9,18,25H,10H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50111321
PNG
(CHEMBL10763 | N'-(11-Methoxy-13H-5,13-diaza-dibenz...)
Show SMILES COc1ccc2ccc3c([nH]c4c3c(NCCN(C)C)nc3ccccc43)c2c1
Show InChI InChI=1S/C24H24N4O/c1-28(2)13-12-25-24-21-18-11-9-15-8-10-16(29-3)14-19(15)22(18)27-23(21)17-6-4-5-7-20(17)26-24/h4-11,14,27H,12-13H2,1-3H3,(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Taq DNA polymerase


Bioorg Med Chem Lett 12: 1071-4 (2002)

More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196499
PNG
(2,9-Bis-(2-piperidin-1-yl-ethyl)-1,2,3,8,9,10-hexa...)
Show SMILES C(CN1Cc2ccc3c4ccc5CN(CCN6CCCCC6)Cc6ccc(c7ccc(C1)c2c37)c4c56)N1CCCCC1
Show InChI InChI=1S/C38H44N4/c1-3-15-39(16-4-1)19-21-41-23-27-7-11-31-33-13-9-29-25-42(22-20-40-17-5-2-6-18-40)26-30-10-14-34(38(33)36(29)30)32-12-8-28(24-41)35(27)37(31)32/h7-14H,1-6,15-26H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327439
PNG
(3-(1-acetyl-5-(2-chlorophenyl)-4,5-dihydro-1H-pyra...)
Show SMILES CC(=O)N1N=C(CC1c1ccccc1Cl)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C20H15ClN2O3/c1-12(24)23-18(14-7-3-4-8-16(14)21)11-17(22-23)15-10-13-6-2-5-9-19(13)26-20(15)25/h2-10,18H,11H2,1H3
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n/an/a 1.68E+4n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343039
PNG
(2-Chloro-1-(5-(2-hydroxyphenyl)-3-methyl-4,5-dihyd...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)C(=O)CCl
Show InChI InChI=1S/C12H13ClN2O2/c1-8-6-10(15(14-8)12(17)7-13)9-4-2-3-5-11(9)16/h2-5,10,16H,6-7H2,1H3
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n/an/a 2.04E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327441
PNG
(3-(1-acetyl-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(Cl)cc1Cl)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C20H14Cl2N2O3/c1-11(25)24-18(14-7-6-13(21)9-16(14)22)10-17(23-24)15-8-12-4-2-3-5-19(12)27-20(15)26/h2-9,18H,10H2,1H3
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n/an/a 2.07E+4n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196504
PNG
(CHEMBL388102 | [2-(1,3-dioxo-1H,3H-benzo[de]isoqui...)
Show SMILES C[N+](C)(C)CCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C17H19N2O2/c1-19(2,3)11-10-18-16(20)13-8-4-6-12-7-5-9-14(15(12)13)17(18)21/h4-9H,10-11H2,1-3H3/q+1
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343043
PNG
(2-(3-methyl-1-(4-nitrophenethylsulfonyl)-4,5-dihyd...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)S(=O)(=O)CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H19N3O5S/c1-13-12-17(16-4-2-3-5-18(16)22)20(19-13)27(25,26)11-10-14-6-8-15(9-7-14)21(23)24/h2-9,17,22H,10-12H2,1H3
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n/an/a 2.35E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196494
PNG
(CHEMBL225508 | {2-[7-(2-dimethylamino-ethyl)-3,6,7...)
Show SMILES CN(C)CCN1Cc2ccc3CN(CCN(C)C)Cc4ccc(C1)c2c34
Show InChI InChI=1S/C22H32N4/c1-23(2)9-11-25-13-17-5-7-19-15-26(12-10-24(3)4)16-20-8-6-18(14-25)21(17)22(19)20/h5-8H,9-16H2,1-4H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321613
PNG
(7-((6-Chloropyridin-3-yl)methoxy)-5-hydroxy-2-phen...)
Show SMILES Oc1cc(OCc2ccc(Cl)nc2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C21H14ClNO4/c22-20-7-6-13(11-23-20)12-26-15-8-16(24)21-17(25)10-18(27-19(21)9-15)14-4-2-1-3-5-14/h1-11,24H,12H2
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n/an/a 2.75E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343042
PNG
(2-(3-Methyl-1-tosyl-4,5-dihydro-1H-pyrazol-5-yl)ph...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H18N2O3S/c1-12-7-9-14(10-8-12)23(21,22)19-16(11-13(2)18-19)15-5-3-4-6-17(15)20/h3-10,16,20H,11H2,1-2H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343041
PNG
(2-(3-Methyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyra...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16N2O3S/c1-12-11-15(14-9-5-6-10-16(14)19)18(17-12)22(20,21)13-7-3-2-4-8-13/h2-10,15,19H,11H2,1H3
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n/an/a 3.10E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343040
PNG
((2-Chlorophenyl)(5-(2-hydroxyphenyl)-3-methyl-4,5-...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H15ClN2O2/c1-11-10-15(13-7-3-5-9-16(13)21)20(19-11)17(22)12-6-2-4-8-14(12)18/h2-9,15,21H,10H2,1H3
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n/an/a 3.60E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196497
PNG
(CHEMBL225208 | [2-(1H,3H-benzo[de]isoquinolin-2-yl...)
Show SMILES CN(C)CCN1Cc2cccc3cccc(C1)c23
Show InChI InChI=1S/C16H20N2/c1-17(2)9-10-18-11-14-7-3-5-13-6-4-8-15(12-18)16(13)14/h3-8H,9-12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50024717
PNG
(2-(2-Dimethylamino-ethyl)-benzo[de]isoquinoline-1,...)
Show SMILES CN(C)CCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C16H16N2O2/c1-17(2)9-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,9-10H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50196502
PNG
(2,7-dimethyl-1,2,3,6,7,8-hexahydro-benzo[lmn][3,8]...)
Show SMILES CN1Cc2ccc3CN(C)Cc4ccc(C1)c2c34
Show InChI InChI=1S/C16H18N2/c1-17-7-11-3-5-13-9-18(2)10-14-6-4-12(8-17)15(11)16(13)14/h3-6H,7-10H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50259972
PNG
((1S,5R,6R)-2-[(1S,1bS,2S,5aR,6S)-6-hydroxy-1a-((S)...)
Show SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
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n/an/a 4.78E+4n/an/an/an/an/an/a



Universidad Nacional de San Luis

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus-DNA polymerase by PCR analysis


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50447532
PNG
(CHEMBL3116093)
Show SMILES C\C(CO)=C/COc1c2OCOc2cc2oc(=O)ccc12
Show InChI InChI=1S/C15H14O6/c1-9(7-16)4-5-18-14-10-2-3-13(17)21-11(10)6-12-15(14)20-8-19-12/h2-4,6,16H,5,7-8H2,1H3/b9-4+
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n/an/a 4.81E+4n/an/an/an/an/an/a



INTEQUI-CONICET

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq DNA polymerase by PCR analysis


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50343038
PNG
((5-(2-Hydroxyphenyl)-3-methyl-4,5-dihydropyrazol-1...)
Show SMILES CC1=NN(C(C1)c1ccccc1O)C(=O)c1ccccc1C
Show InChI InChI=1S/C18H18N2O2/c1-12-7-3-4-8-14(12)18(22)20-16(11-13(2)19-20)15-9-5-6-10-17(15)21/h3-10,16,21H,11H2,1-2H3
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n/an/a 5.05E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50321612
PNG
(1-(5-(2-((6-Chloropyridin-3-yl)methoxy)phenyl)-3-m...)
Show SMILES CC(=O)N1N=C(C)CC1c1ccccc1OCc1ccc(Cl)nc1
Show InChI InChI=1S/C18H18ClN3O2/c1-12-9-16(22(21-12)13(2)23)15-5-3-4-6-17(15)24-11-14-7-8-18(19)20-10-14/h3-8,10,16H,9,11H2,1-2H3
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n/an/a 5.32E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50447531
PNG
(CHEMBL3116094)
Show SMILES CC(C)(O)C(Br)COc1c2OCOc2cc2oc(=O)ccc12
Show InChI InChI=1S/C15H15BrO6/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,18H,6-7H2,1-2H3
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n/an/a 5.79E+4n/an/an/an/an/an/a



INTEQUI-CONICET

Curated by ChEMBL


Assay Description
Inhibition of Thermus aquaticus taq DNA polymerase by PCR analysis


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50327438
PNG
(3-(1-acetyl-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyr...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(O)cc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C20H16N2O4/c1-12(23)22-18(13-6-8-15(24)9-7-13)11-17(21-22)16-10-14-4-2-3-5-19(14)26-20(16)25/h2-10,18,24H,11H2,1H3
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n/an/a 5.85E+4n/an/an/an/an/an/a



Anhui University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50356643
PNG
(CHEMBL1917198)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)Oc1cccc2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C28H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-26-19-17-18-23-24(29)21-22-25(30)28(23)26/h9-10,17-19,21-22H,2-8,11-16,20H2,1H3/b10-9-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate at 74 degree C after...


Citation and Details
More data for this
Ligand-Target Pair
Taq polymerase 1


(Thermus aquaticus)
BDBM50356642
PNG
(CHEMBL1917196)
Show SMILES CCCCCCCCCCCC(=O)Oc1cccc2C(=O)C=CC(=O)c12
Show InChI InChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-9-10-14-21(25)26-20-13-11-12-17-18(23)15-16-19(24)22(17)20/h11-13,15-16H,2-10,14H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto Prefectural University

Curated by ChEMBL


Assay Description
Inhibition of Taq polymerase using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate at 74 degree C after...


Citation and Details
More data for this
Ligand-Target Pair
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