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Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with all data for entry = 50018270   
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
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409622
PNG
(CHEMBL5272750)
Show SMILES Cc1cccc(CN2CC(CCN3CC(C3)N3CCOCC3)(CCC2=O)c2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C28H35Cl2N3O2/c1-21-3-2-4-22(15-21)17-33-20-28(8-7-27(33)34,23-5-6-25(29)26(30)16-23)9-10-31-18-24(19-31)32-11-13-35-14-12-32/h2-6,15-16,24H,7-14,17-20H2,1H3
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409634
PNG
(CHEMBL5274873)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(CC2CC2)C1
Show InChI InChI=1S/C24H33Cl2N3O2/c25-21-4-3-19(13-22(21)26)24(6-5-23(30)29(17-24)14-18-1-2-18)7-8-27-15-20(16-27)28-9-11-31-12-10-28/h3-4,13,18,20H,1-2,5-12,14-17H2
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409634
PNG
(CHEMBL5274873)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(CC2CC2)C1
Show InChI InChI=1S/C24H33Cl2N3O2/c25-21-4-3-19(13-22(21)26)24(6-5-23(30)29(17-24)14-18-1-2-18)7-8-27-15-20(16-27)28-9-11-31-12-10-28/h3-4,13,18,20H,1-2,5-12,14-17H2
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409619
PNG
(CHEMBL5271127)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2=O)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H31Cl2N3O3/c28-23-7-6-21(14-24(23)29)27(9-8-25(33)31(19-27)15-20-4-2-1-3-5-20)10-11-30-16-22(17-30)32-12-13-35-18-26(32)34/h1-7,14,22H,8-13,15-19H2
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409622
PNG
(CHEMBL5272750)
Show SMILES Cc1cccc(CN2CC(CCN3CC(C3)N3CCOCC3)(CCC2=O)c2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C28H35Cl2N3O2/c1-21-3-2-4-22(15-21)17-33-20-28(8-7-27(33)34,23-5-6-25(29)26(30)16-23)9-10-31-18-24(19-31)32-11-13-35-14-12-32/h2-6,15-16,24H,7-14,17-20H2,1H3
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TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409619
PNG
(CHEMBL5271127)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2=O)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H31Cl2N3O3/c28-23-7-6-21(14-24(23)29)27(9-8-25(33)31(19-27)15-20-4-2-1-3-5-20)10-11-30-16-22(17-30)32-12-13-35-18-26(32)34/h1-7,14,22H,8-13,15-19H2
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409626
PNG
(CHEMBL5284314)
Show SMILES OC1CCCN(C1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C28H35Cl2N3O2/c29-25-9-8-22(15-26(25)30)28(11-10-27(35)33(20-28)16-21-5-2-1-3-6-21)12-14-31-17-23(18-31)32-13-4-7-24(34)19-32/h1-3,5-6,8-9,15,23-24,34H,4,7,10-14,16-20H2
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409618
PNG
(CHEMBL5281076)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCNCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H34Cl2N4O/c28-24-7-6-22(16-25(24)29)27(10-13-31-18-23(19-31)32-14-11-30-12-15-32)9-8-26(34)33(20-27)17-21-4-2-1-3-5-21/h1-7,16,23,30H,8-15,17-20H2
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409632
PNG
(CHEMBL5279709)
Show SMILES NS(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C24H35Cl2N5O3S/c25-21-4-3-19(13-22(21)26)24(6-5-23(32)30(17-24)14-18-1-2-18)7-8-28-15-20(16-28)29-9-11-31(12-10-29)35(27,33)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,27,33,34)
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409623
PNG
(CHEMBL5280682)
Show SMILES CCOC1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C27H39Cl2N3O2/c1-2-34-23-8-12-31(13-9-23)22-17-30(18-22)14-11-27(21-5-6-24(28)25(29)15-21)10-7-26(33)32(19-27)16-20-3-4-20/h5-6,15,20,22-23H,2-4,7-14,16-19H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409621
PNG
(CHEMBL5269584)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(C1)C1CCCCC1
Show InChI InChI=1S/C26H37Cl2N3O2/c27-23-7-6-20(16-24(23)28)26(9-8-25(32)31(19-26)21-4-2-1-3-5-21)10-11-29-17-22(18-29)30-12-14-33-15-13-30/h6-7,16,21-22H,1-5,8-15,17-19H2
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409620
PNG
(CHEMBL5275576)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCS(=O)CC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3O2S/c28-24-7-6-22(16-25(24)29)27(9-8-26(33)32(20-27)17-21-4-2-1-3-5-21)10-11-30-18-23(19-30)31-12-14-35(34)15-13-31/h1-7,16,23H,8-15,17-20H2
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409621
PNG
(CHEMBL5269584)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(C1)C1CCCCC1
Show InChI InChI=1S/C26H37Cl2N3O2/c27-23-7-6-20(16-24(23)28)26(9-8-25(32)31(19-26)21-4-2-1-3-5-21)10-11-29-17-22(18-29)30-12-14-33-15-13-30/h6-7,16,21-22H,1-5,8-15,17-19H2
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409629
PNG
(CHEMBL5269897)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3O2/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409632
PNG
(CHEMBL5279709)
Show SMILES NS(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C24H35Cl2N5O3S/c25-21-4-3-19(13-22(21)26)24(6-5-23(32)30(17-24)14-18-1-2-18)7-8-28-15-20(16-28)29-9-11-31(12-10-29)35(27,33)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,27,33,34)
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TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409624
PNG
(CHEMBL5278616)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCSCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3OS/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
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TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409623
PNG
(CHEMBL5280682)
Show SMILES CCOC1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C27H39Cl2N3O2/c1-2-34-23-8-12-31(13-9-23)22-17-30(18-22)14-11-27(21-5-6-24(28)25(29)15-21)10-7-26(33)32(19-27)16-20-3-4-20/h5-6,15,20,22-23H,2-4,7-14,16-19H2,1H3
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409625
PNG
(CHEMBL5280345)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)NC1
Show InChI InChI=1S/C20H27Cl2N3O2/c21-17-2-1-15(11-18(17)22)20(4-3-19(26)23-14-20)5-6-24-12-16(13-24)25-7-9-27-10-8-25/h1-2,11,16H,3-10,12-14H2,(H,23,26)
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409618
PNG
(CHEMBL5281076)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCNCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H34Cl2N4O/c28-24-7-6-22(16-25(24)29)27(10-13-31-18-23(19-31)32-14-11-30-12-15-32)9-8-26(34)33(20-27)17-21-4-2-1-3-5-21/h1-7,16,23,30H,8-15,17-20H2
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409620
PNG
(CHEMBL5275576)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCS(=O)CC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3O2S/c28-24-7-6-22(16-25(24)29)27(9-8-26(33)32(20-27)17-21-4-2-1-3-5-21)10-11-30-18-23(19-30)31-12-14-35(34)15-13-31/h1-7,16,23H,8-15,17-20H2
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409630
PNG
(CHEMBL5280167)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C26H39Cl2N5O3S/c1-29(2)37(35,36)33-13-11-31(12-14-33)22-17-30(18-22)10-9-26(21-5-6-23(27)24(28)15-21)8-7-25(34)32(19-26)16-20-3-4-20/h5-6,15,20,22H,3-4,7-14,16-19H2,1-2H3
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409624
PNG
(CHEMBL5278616)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCSCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3OS/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409631
PNG
(CHEMBL5279214)
Show SMILES NC1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C25H36Cl2N4O/c26-22-4-3-19(13-23(22)27)25(8-5-24(32)31(17-25)14-18-1-2-18)9-12-29-15-21(16-29)30-10-6-20(28)7-11-30/h3-4,13,18,20-21H,1-2,5-12,14-17,28H2
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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409629
PNG
(CHEMBL5269897)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H33Cl2N3O2/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409637
PNG
(CHEMBL5277254)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOC(C2)c2ccccc2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C33H37Cl2N3O2/c34-29-12-11-27(19-30(29)35)33(14-13-32(39)38(24-33)20-25-7-3-1-4-8-25)15-16-36-21-28(22-36)37-17-18-40-31(23-37)26-9-5-2-6-10-26/h1-12,19,28,31H,13-18,20-24H2
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409628
PNG
(CHEMBL5276381)
Show SMILES Fc1ccc(CN2CC(CCN3CC(C3)N3CCOCC3)(CCC2=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C27H32Cl2FN3O2/c28-24-6-3-21(15-25(24)29)27(9-10-31-17-23(18-31)32-11-13-35-14-12-32)8-7-26(34)33(19-27)16-20-1-4-22(30)5-2-20/h1-6,15,23H,7-14,16-19H2
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409626
PNG
(CHEMBL5284314)
Show SMILES OC1CCCN(C1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C28H35Cl2N3O2/c29-25-9-8-22(15-26(25)30)28(11-10-27(35)33(20-28)16-21-5-2-1-3-6-21)12-14-31-17-23(18-31)32-13-4-7-24(34)19-32/h1-3,5-6,8-9,15,23-24,34H,4,7,10-14,16-20H2
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409637
PNG
(CHEMBL5277254)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOC(C2)c2ccccc2)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C33H37Cl2N3O2/c34-29-12-11-27(19-30(29)35)33(14-13-32(39)38(24-33)20-25-7-3-1-4-8-25)15-16-36-21-28(22-36)37-17-18-40-31(23-37)26-9-5-2-6-10-26/h1-12,19,28,31H,13-18,20-24H2
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409631
PNG
(CHEMBL5279214)
Show SMILES NC1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C25H36Cl2N4O/c26-22-4-3-19(13-23(22)27)25(8-5-24(32)31(17-25)14-18-1-2-18)9-12-29-15-21(16-29)30-10-6-20(28)7-11-30/h3-4,13,18,20-21H,1-2,5-12,14-17,28H2
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409628
PNG
(CHEMBL5276381)
Show SMILES Fc1ccc(CN2CC(CCN3CC(C3)N3CCOCC3)(CCC2=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C27H32Cl2FN3O2/c28-24-6-3-21(15-25(24)29)27(9-10-31-17-23(18-31)32-11-13-35-14-12-32)8-7-26(34)33(19-27)16-20-1-4-22(30)5-2-20/h1-6,15,23H,7-14,16-19H2
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n/an/a 6.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409625
PNG
(CHEMBL5280345)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCC(=O)NC1
Show InChI InChI=1S/C20H27Cl2N3O2/c21-17-2-1-15(11-18(17)22)20(4-3-19(26)23-14-20)5-6-24-12-16(13-24)25-7-9-27-10-8-25/h1-2,11,16H,3-10,12-14H2,(H,23,26)
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n/an/a 7.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409617
PNG
(CHEMBL5281885)
Show SMILES CS(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C25H36Cl2N4O3S/c1-35(33,34)31-12-10-29(11-13-31)21-16-28(17-21)9-8-25(20-4-5-22(26)23(27)14-20)7-6-24(32)30(18-25)15-19-2-3-19/h4-5,14,19,21H,2-3,6-13,15-18H2,1H3
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n/an/a 8.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409630
PNG
(CHEMBL5280167)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C26H39Cl2N5O3S/c1-29(2)37(35,36)33-13-11-31(12-14-33)22-17-30(18-22)10-9-26(21-5-6-23(27)24(28)15-21)8-7-25(34)32(19-26)16-20-3-4-20/h5-6,15,20,22H,3-4,7-14,16-19H2,1-2H3
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409617
PNG
(CHEMBL5281885)
Show SMILES CS(=O)(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C25H36Cl2N4O3S/c1-35(33,34)31-12-10-29(11-13-31)21-16-28(17-21)9-8-25(20-4-5-22(26)23(27)14-20)7-6-24(32)30(18-25)15-19-2-3-19/h4-5,14,19,21H,2-3,6-13,15-18H2,1H3
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n/an/a 9.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409636
PNG
(CHEMBL5289848)
Show SMILES CC(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C29H36Cl2N4O2/c1-22(36)33-13-15-34(16-14-33)25-19-32(20-25)12-11-29(24-7-8-26(30)27(31)17-24)10-9-28(37)35(21-29)18-23-5-3-2-4-6-23/h2-8,17,25H,9-16,18-21H2,1H3
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409635
PNG
(CHEMBL5284505)
Show SMILES CN1CCN(CC1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C28H36Cl2N4O/c1-31-13-15-33(16-14-31)24-19-32(20-24)12-11-28(23-7-8-25(29)26(30)17-23)10-9-27(35)34(21-28)18-22-5-3-2-4-6-22/h2-8,17,24H,9-16,18-21H2,1H3
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409636
PNG
(CHEMBL5289848)
Show SMILES CC(=O)N1CCN(CC1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C29H36Cl2N4O2/c1-22(36)33-13-15-34(16-14-33)25-19-32(20-25)12-11-29(24-7-8-26(30)27(31)17-24)10-9-28(37)35(21-29)18-23-5-3-2-4-6-23/h2-8,17,25H,9-16,18-21H2,1H3
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409639
PNG
(CHEMBL5274180)
Show SMILES Cc1ccc(CN2CC(CCN3CC(C3)N3CCOCC3)(CCC2=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C28H35Cl2N3O2/c1-21-2-4-22(5-3-21)17-33-20-28(9-8-27(33)34,23-6-7-25(29)26(30)16-23)10-11-31-18-24(19-31)32-12-14-35-15-13-32/h2-7,16,24H,8-15,17-20H2,1H3
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50409638
PNG
(CHEMBL5275231)
Show SMILES CC(=O)NC1(CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1
Show InChI InChI=1S/C33H42Cl2N4O2/c1-24(40)36-33(26-5-3-2-4-6-26)14-17-38(18-15-33)28-21-37(22-28)16-13-32(27-9-10-29(34)30(35)19-27)12-11-31(41)39(23-32)20-25-7-8-25/h2-6,9-10,19,25,28H,7-8,11-18,20-23H2,1H3,(H,36,40)
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409638
PNG
(CHEMBL5275231)
Show SMILES CC(=O)NC1(CCN(CC1)C1CN(CCC2(CCC(=O)N(CC3CC3)C2)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1
Show InChI InChI=1S/C33H42Cl2N4O2/c1-24(40)36-33(26-5-3-2-4-6-26)14-17-38(18-15-33)28-21-37(22-28)16-13-32(27-9-10-29(34)30(35)19-27)12-11-31(41)39(23-32)20-25-7-8-25/h2-6,9-10,19,25,28H,7-8,11-18,20-23H2,1H3,(H,36,40)
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n/an/a 35n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50409635
PNG
(CHEMBL5284505)
Show SMILES CN1CCN(CC1)C1CN(CCC2(CCC(=O)N(Cc3ccccc3)C2)c2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C28H36Cl2N4O/c1-31-13-15-33(16-14-31)24-19-32(20-24)12-11-28(23-7-8-25(29)26(30)17-23)10-9-27(35)34(21-28)18-22-5-3-2-4-6-22/h2-8,17,24H,9-16,18-21H2,1H3
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP11


(Homo sapiens)
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 67n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
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n/an/a 110n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
PDB
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50593627
PNG
(CHEMBL5199558)
Show SMILES Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50409619
PNG
(CHEMBL5271127)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2=O)CCC(=O)N(Cc2ccccc2)C1
Show InChI InChI=1S/C27H31Cl2N3O3/c28-23-7-6-21(14-24(23)29)27(9-8-25(33)31(19-27)15-20-4-2-1-3-5-20)10-11-30-16-22(17-30)32-12-13-35-18-26(32)34/h1-7,14,22H,8-13,15-19H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 330n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver


Citation and Details
More data for this
Ligand-Target Pair
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