Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50042570 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427989
(CHEMBL2325503)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)| Show InChI InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+ | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427992
(CHEMBL2325500)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(SCc2nnc(o2)-c2ccc(Cl)cc2)n1-c1ccccc1Cl |(68.61,-24.56,;67.46,-23.53,;67.06,-22.04,;68.55,-22.43,;66,-24.01,;64.84,-22.98,;63.38,-23.46,;63.07,-24.96,;64.21,-25.99,;65.67,-25.52,;61.61,-25.43,;61.13,-26.9,;59.59,-26.9,;59.12,-25.43,;57.65,-24.96,;56.51,-25.99,;55.04,-25.51,;54.57,-24.04,;53.03,-24.04,;52.55,-25.51,;53.8,-26.41,;51.09,-25.99,;49.94,-24.95,;48.48,-25.43,;48.17,-26.94,;46.7,-27.41,;49.31,-27.97,;50.77,-27.49,;60.36,-24.53,;60.37,-22.99,;61.7,-22.22,;61.7,-20.67,;60.36,-19.9,;59.03,-20.67,;59.03,-22.22,;57.7,-22.99,)| Show InChI InChI=1S/C23H16Cl2N6O3S2/c1-36(32,33)16-10-11-18(26-12-16)21-28-30-23(31(21)19-5-3-2-4-17(19)25)35-13-20-27-29-22(34-20)14-6-8-15(24)9-7-14/h2-12H,13H2,1H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
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| Article
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| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50427989
(CHEMBL2325503)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)| Show InChI InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+ | PDB
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| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNSK1 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427995
(CHEMBL2325497)Show SMILES Clc1ccccc1-n1c(SCc2nnc(o2)-c2ccc(cc2)C#N)nnc1-c1ccncc1 |(73,-11.83,;74.34,-11.06,;74.34,-9.51,;75.67,-8.74,;77,-9.51,;77.01,-11.06,;75.67,-11.83,;75.67,-13.37,;74.42,-14.27,;72.96,-13.8,;71.81,-14.83,;70.35,-14.35,;69.87,-12.88,;68.33,-12.88,;67.86,-14.35,;69.1,-15.25,;66.39,-14.83,;65.25,-13.79,;63.79,-14.27,;63.47,-15.78,;64.61,-16.81,;66.07,-16.33,;62.01,-16.25,;60.55,-16.73,;74.9,-15.74,;76.44,-15.74,;76.91,-14.27,;78.37,-13.8,;79.52,-14.83,;80.98,-14.35,;81.3,-12.85,;80.15,-11.81,;78.69,-12.29,)| Show InChI InChI=1S/C23H14ClN7OS/c24-18-3-1-2-4-19(18)31-21(16-9-11-26-12-10-16)28-30-23(31)33-14-20-27-29-22(32-20)17-7-5-15(13-25)6-8-17/h1-12H,14H2 | PDB
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UniChem
| Article
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| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427990
(CHEMBL2325502)Show SMILES COc1cc(ccn1)-c1nnc(\C=C\c2nnc(-c3ccc(cn3)S(C)(=O)=O)n2-c2ccccc2Cl)o1 |(21.12,-33.39,;20.81,-34.9,;21.95,-35.93,;23.41,-35.45,;24.55,-36.49,;24.24,-37.99,;22.78,-38.47,;21.64,-37.43,;26.02,-36,;26.5,-34.54,;28.04,-34.54,;28.51,-36.01,;29.97,-36.49,;31.12,-35.46,;32.58,-35.93,;33.06,-37.4,;34.6,-37.4,;35.08,-35.93,;36.53,-35.45,;36.85,-33.95,;38.31,-33.47,;39.46,-34.51,;39.14,-36.01,;37.68,-36.49,;40.93,-34.03,;41.25,-32.52,;42.41,-34.42,;41.33,-35.51,;33.83,-35.03,;33.83,-33.49,;35.17,-32.72,;35.16,-31.17,;33.83,-30.4,;32.5,-31.17,;32.5,-32.72,;31.16,-33.49,;27.27,-36.91,)| Show InChI InChI=1S/C24H18ClN7O4S/c1-35-22-13-15(11-12-26-22)24-31-29-21(36-24)10-9-20-28-30-23(32(20)19-6-4-3-5-17(19)25)18-8-7-16(14-27-18)37(2,33)34/h3-14H,1-2H3/b10-9+ | PDB
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| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427993
(CHEMBL2325499)Show SMILES Cc1ccc(cc1)-c1nnc(CCc2nnc(-c3ccncc3)n2-c2ccccc2Cl)o1 |(22.9,-28.61,;24.36,-28.13,;24.68,-26.63,;26.13,-26.15,;27.28,-27.19,;26.96,-28.69,;25.5,-29.17,;28.74,-26.7,;29.22,-25.24,;30.76,-25.24,;31.23,-26.71,;32.7,-27.18,;33.84,-26.15,;35.31,-26.63,;35.78,-28.1,;37.32,-28.1,;37.8,-26.63,;39.26,-26.15,;40.4,-27.19,;41.87,-26.71,;42.19,-25.21,;41.03,-24.17,;39.58,-24.65,;36.55,-25.73,;36.56,-24.19,;37.89,-23.42,;37.89,-21.87,;36.55,-21.1,;35.22,-21.87,;35.22,-23.42,;33.89,-24.19,;29.99,-27.61,)| Show InChI InChI=1S/C24H19ClN6O/c1-16-6-8-18(9-7-16)24-30-28-22(32-24)11-10-21-27-29-23(17-12-14-26-15-13-17)31(21)20-5-3-2-4-19(20)25/h2-9,12-15H,10-11H2,1H3 | PDB
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| Article
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| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50380592
(CHEMBL1552719)Show SMILES COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1 Show InChI InChI=1S/C24H20N6O2S/c1-16-3-5-17(6-4-16)22-26-21(32-29-22)15-33-24-28-27-23(18-11-13-25-14-12-18)30(24)19-7-9-20(31-2)10-8-19/h3-14H,15H2,1-2H3 | PDB
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| n/a | n/a | 460 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427994
(CHEMBL2325498)Show SMILES Cc1cc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)cc(=O)n2cc1C |(1.18,-29.96,;2.33,-28.94,;3.79,-29.42,;4.93,-28.4,;6.4,-28.88,;7.53,-27.85,;9,-28.32,;10.14,-27.29,;11.61,-27.77,;12.09,-29.23,;13.63,-29.23,;14.1,-27.77,;15.57,-27.29,;16.71,-28.33,;18.18,-27.85,;18.5,-26.34,;17.34,-25.31,;15.88,-25.79,;12.86,-26.86,;12.86,-25.32,;14.2,-24.55,;14.19,-23,;12.86,-22.23,;11.53,-23.01,;11.53,-24.55,;10.19,-25.32,;7.22,-26.34,;5.76,-25.86,;5.45,-24.35,;4.62,-26.89,;3.17,-26.41,;2.02,-27.43,;.55,-26.95,)| Show InChI InChI=1S/C24H19ClN6OS/c1-15-11-21-27-18(12-22(32)30(21)13-16(15)2)14-33-24-29-28-23(17-7-9-26-10-8-17)31(24)20-6-4-3-5-19(20)25/h3-13H,14H2,1-2H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427997
(CHEMBL2325495)Show SMILES COc1ccc(cc1)-n1c(OCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1 Show InChI InChI=1S/C24H20N6O3/c1-16-3-5-17(6-4-16)22-26-21(33-29-22)15-32-24-28-27-23(18-11-13-25-14-12-18)30(24)19-7-9-20(31-2)10-8-19/h3-14H,15H2,1-2H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427996
(CHEMBL2325496)Show SMILES COc1ccc(cc1)-n1c(NCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1 Show InChI InChI=1S/C24H21N7O2/c1-16-3-5-17(6-4-16)22-27-21(33-30-22)15-26-24-29-28-23(18-11-13-25-14-12-18)31(24)19-7-9-20(32-2)10-8-19/h3-14H,15H2,1-2H3,(H,26,29) | PDB
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UniChem
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| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50427991
(CHEMBL2325501)Show SMILES Fc1ccc(cc1)-c1nnc(C=Cc2nnc(o2)-c2cc[nH]c(=O)c2)n1-c1ccccc1Cl |w:11.11,(19.56,-34.16,;18.1,-34.64,;17.78,-36.15,;16.31,-36.62,;15.17,-35.59,;15.49,-34.09,;16.94,-33.61,;13.71,-36.06,;13.23,-37.53,;11.69,-37.53,;11.22,-36.06,;9.75,-35.59,;8.61,-36.62,;7.14,-36.14,;6.67,-34.67,;5.13,-34.67,;4.65,-36.14,;5.9,-37.04,;3.19,-36.62,;2.87,-38.12,;1.41,-38.6,;.27,-37.57,;.59,-36.06,;-.56,-35.03,;2.04,-35.58,;12.46,-35.16,;12.47,-33.62,;13.8,-32.85,;13.8,-31.3,;12.46,-30.53,;11.14,-31.31,;11.13,-32.85,;9.8,-33.62,)| Show InChI InChI=1S/C23H14ClFN6O2/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-21-28-30-23(33-21)15-11-12-26-20(32)13-15/h1-13H,(H,26,32) | PDB
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| n/a | n/a | 1.23E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50427989
(CHEMBL2325503)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)| Show InChI InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+ | PDB
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| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Oslo University Hospital
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 56: 3012-23 (2013)
Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0 |
More data for this
Ligand-Target Pair | |
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