Found 79 hits Enz. Inhib. hit(s) with all data for entry = 50010750 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-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541717
(CHEMBL4646640)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(11.34,-6.67,;10,-7.45,;10,-8.99,;8.66,-9.76,;7.32,-8.99,;7.32,-7.45,;8.66,-6.68,;8.66,-5.14,;9.91,-4.23,;9.44,-2.76,;7.89,-2.76,;7.41,-4.23,;5.95,-4.71,;5.63,-6.21,;4.17,-6.69,;3.01,-5.66,;3.34,-4.15,;4.81,-3.67,;11.38,-4.71,;12.08,-6.09,;13.45,-5.38,;12.76,-4.01,;14.92,-5.87,;16.07,-4.84,;15.75,-3.34,;17.53,-5.32,;18.66,-4.3,;20.12,-4.77,;20.44,-6.28,;19.29,-7.3,;19.6,-8.79,;18.47,-9.81,;17.01,-9.34,;16.7,-7.84,;17.84,-6.82,)| Show InChI InChI=1S/C25H19ClN8O/c26-18-4-1-2-6-21(18)34-23(32-33-24(34)20-8-10-27-14-30-20)15-12-16(13-15)31-25(35)17-7-11-28-19-5-3-9-29-22(17)19/h1-11,14-16H,12-13H2,(H,31,35)/t15-,16- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0480 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541696
(CHEMBL4634146)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(60.08,-4.37,;61.23,-5.39,;61.62,-6.88,;60.14,-6.48,;62.7,-4.92,;63.85,-5.95,;65.31,-5.47,;65.63,-3.97,;64.48,-2.94,;63.02,-3.41,;67.09,-3.5,;67.56,-2.03,;69.1,-2.03,;69.58,-3.5,;71.04,-3.97,;71.74,-5.35,;73.11,-4.65,;72.42,-3.28,;74.58,-5.13,;75.73,-4.1,;75.4,-2.59,;77.19,-4.57,;78.32,-3.54,;79.79,-4.01,;80.11,-5.52,;78.97,-6.56,;79.29,-8.05,;78.16,-9.08,;76.69,-8.61,;76.37,-7.1,;77.51,-6.08,;68.33,-4.4,;68.34,-5.94,;67,-6.71,;67,-8.25,;68.33,-9.02,;69.67,-8.24,;69.67,-6.7,;71,-5.93,)| Show InChI InChI=1S/C27H22FN7O3S/c1-39(37,38)18-8-9-22(31-15-18)26-34-33-25(35(26)23-7-3-2-5-20(23)28)16-13-17(14-16)32-27(36)19-10-12-29-21-6-4-11-30-24(19)21/h2-12,15-17H,13-14H2,1H3,(H,32,36)/t16-,17- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541711
(CHEMBL4647488)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(56.99,-19.42,;58.46,-18.93,;58.77,-17.42,;59.6,-19.97,;61.07,-19.49,;62.22,-20.52,;63.68,-20.04,;64,-18.54,;62.86,-17.5,;61.39,-17.98,;65.46,-18.06,;65.94,-16.6,;67.48,-16.6,;67.95,-18.06,;69.42,-18.54,;70.12,-19.92,;71.49,-19.21,;70.79,-17.85,;72.95,-19.7,;74.1,-18.66,;73.78,-17.15,;75.57,-19.14,;76.7,-18.11,;78.17,-18.58,;78.49,-20.09,;77.34,-21.12,;77.66,-22.62,;76.54,-23.64,;75.07,-23.17,;74.75,-21.67,;75.88,-20.64,;66.7,-18.97,;66.71,-20.5,;65.37,-21.28,;65.37,-22.82,;66.7,-23.58,;68.04,-22.81,;68.04,-21.27,;69.37,-20.49,)| Show InChI InChI=1S/C27H20F3N7O2/c28-19-4-1-2-6-22(19)37-24(35-36-25(37)21-8-7-17(14-33-21)39-27(29)30)15-12-16(13-15)34-26(38)18-9-11-31-20-5-3-10-32-23(18)20/h1-11,14-16,27H,12-13H2,(H,34,38)/t15-,16- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.610 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541694
(CHEMBL4643964)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.01,-4.77,;3.48,-4.3,;4.62,-5.33,;6.09,-4.85,;7.24,-5.88,;8.7,-5.4,;9.02,-3.9,;7.87,-2.87,;6.41,-3.34,;10.48,-3.42,;10.95,-1.96,;12.49,-1.96,;12.97,-3.42,;14.43,-3.9,;15.13,-5.28,;16.5,-4.58,;15.8,-3.21,;17.97,-5.06,;19.11,-4.02,;18.79,-2.52,;20.58,-4.5,;21.71,-3.47,;23.17,-3.94,;23.5,-5.45,;22.35,-6.48,;22.67,-7.97,;21.54,-9,;20.08,-8.53,;19.76,-7.03,;20.89,-6.01,;11.72,-4.33,;11.73,-5.87,;10.39,-6.64,;10.39,-8.17,;11.72,-8.95,;13.06,-8.17,;13.06,-6.63,;14.39,-5.86,)| Show InChI InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541700
(CHEMBL4643373)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.37,-31.64,;4.51,-32.66,;4.91,-34.15,;3.42,-33.75,;5.98,-32.19,;7.13,-33.22,;8.59,-32.74,;8.91,-31.24,;7.76,-30.21,;6.3,-30.68,;10.37,-30.77,;10.84,-29.3,;12.38,-29.3,;12.86,-30.77,;14.32,-31.24,;15.02,-32.62,;16.39,-31.92,;15.69,-30.55,;17.86,-32.4,;19,-31.37,;18.68,-29.86,;20.47,-31.84,;21.6,-30.81,;23.06,-31.28,;23.39,-32.79,;22.24,-33.82,;22.56,-35.32,;21.43,-36.34,;19.97,-35.87,;19.65,-34.37,;20.79,-33.35,;11.61,-31.67,;11.62,-33.21,;10.28,-33.98,;10.28,-35.52,;11.61,-36.29,;12.95,-35.51,;12.95,-33.97,;14.28,-33.2,)| Show InChI InChI=1S/C28H23FN6O3S/c1-39(37,38)20-11-12-23(31-16-20)27-34-33-26(35(27)24-10-3-2-9-22(24)29)18-14-19(15-18)32-28(36)21-8-4-6-17-7-5-13-30-25(17)21/h2-13,16,18-19H,14-15H2,1H3,(H,32,36)/t18-,19- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.650 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541704
(CHEMBL4636903)Show SMILES Fc1cnc2c(ccnc2c1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:14.15,wD:16.20,(49.33,-53.53,;49.01,-52.02,;47.54,-51.55,;47.22,-50.05,;48.36,-49.03,;48.04,-47.52,;49.17,-46.49,;50.64,-46.96,;50.96,-48.47,;49.82,-49.5,;50.14,-50.99,;46.58,-47.05,;46.26,-45.54,;45.43,-48.08,;43.97,-47.6,;42.59,-48.3,;41.9,-46.92,;43.27,-46.23,;40.43,-46.45,;39.96,-44.98,;38.42,-44.98,;37.94,-46.45,;36.48,-46.92,;36.16,-48.42,;34.71,-48.9,;33.55,-47.87,;33.87,-46.36,;35.34,-45.89,;39.19,-47.35,;39.19,-48.89,;37.85,-49.66,;37.85,-51.19,;39.19,-51.97,;40.52,-51.19,;40.52,-49.65,;41.85,-48.88,)| Show InChI InChI=1S/C26H19F2N7O/c27-16-13-21-23(31-14-16)18(8-10-30-21)26(36)32-17-11-15(12-17)24-33-34-25(20-6-3-4-9-29-20)35(24)22-7-2-1-5-19(22)28/h1-10,13-15,17H,11-12H2,(H,32,36)/t15-,17- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.810 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541696
(CHEMBL4634146)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(60.08,-4.37,;61.23,-5.39,;61.62,-6.88,;60.14,-6.48,;62.7,-4.92,;63.85,-5.95,;65.31,-5.47,;65.63,-3.97,;64.48,-2.94,;63.02,-3.41,;67.09,-3.5,;67.56,-2.03,;69.1,-2.03,;69.58,-3.5,;71.04,-3.97,;71.74,-5.35,;73.11,-4.65,;72.42,-3.28,;74.58,-5.13,;75.73,-4.1,;75.4,-2.59,;77.19,-4.57,;78.32,-3.54,;79.79,-4.01,;80.11,-5.52,;78.97,-6.56,;79.29,-8.05,;78.16,-9.08,;76.69,-8.61,;76.37,-7.1,;77.51,-6.08,;68.33,-4.4,;68.34,-5.94,;67,-6.71,;67,-8.25,;68.33,-9.02,;69.67,-8.24,;69.67,-6.7,;71,-5.93,)| Show InChI InChI=1S/C27H22FN7O3S/c1-39(37,38)18-8-9-22(31-15-18)26-34-33-25(35(26)23-7-3-2-5-20(23)28)16-13-17(14-16)32-27(36)19-10-12-29-21-6-4-11-30-24(19)21/h2-12,15-17H,13-14H2,1H3,(H,32,36)/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541712
(CHEMBL4640917)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.21,-31.82,;2.9,-33.33,;1.43,-33.8,;4.05,-34.35,;5.51,-33.88,;6.66,-34.91,;8.12,-34.43,;8.45,-32.92,;7.3,-31.89,;5.83,-32.37,;9.91,-32.45,;10.38,-30.99,;11.92,-30.99,;12.39,-32.45,;13.86,-32.93,;14.56,-34.31,;15.93,-33.61,;15.23,-32.24,;17.4,-34.08,;18.54,-33.05,;18.23,-31.55,;20.01,-33.53,;21.15,-32.5,;22.61,-32.96,;22.94,-34.48,;21.79,-35.51,;22.11,-37.01,;20.98,-38.04,;21.31,-39.54,;19.51,-37.56,;19.19,-36.06,;20.33,-35.04,;11.15,-33.36,;11.15,-34.9,;9.81,-35.66,;9.81,-37.2,;11.15,-37.98,;12.49,-37.2,;12.48,-35.66,;13.82,-34.89,)| Show InChI InChI=1S/C27H19F4N7O2/c28-15-11-21-23(34-12-15)18(7-8-32-21)26(39)35-16-9-14(10-16)24-36-37-25(38(24)22-4-2-1-3-19(22)29)20-6-5-17(13-33-20)40-27(30)31/h1-8,11-14,16,27H,9-10H2,(H,35,39)/t14-,16- | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541703
(CHEMBL4644156)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(12.3,-48.1,;10.97,-48.87,;10.97,-50.41,;9.63,-51.19,;8.3,-50.42,;8.3,-48.88,;9.64,-48.11,;9.63,-46.57,;10.88,-45.67,;10.4,-44.2,;8.86,-44.2,;8.39,-45.67,;6.93,-46.14,;6.61,-47.64,;5.15,-48.12,;4,-47.09,;4.32,-45.58,;5.78,-45.11,;12.34,-46.14,;13.04,-47.52,;14.41,-46.82,;13.71,-45.45,;15.88,-47.3,;17.02,-46.27,;16.7,-44.76,;18.49,-46.74,;19.62,-45.71,;21.08,-46.18,;21.41,-47.69,;20.26,-48.72,;20.59,-50.22,;19.45,-51.24,;17.99,-50.77,;17.67,-49.27,;18.81,-48.25,)| Show InChI InChI=1S/C26H20FN7O/c27-19-6-1-2-9-22(19)34-24(32-33-25(34)21-7-3-4-11-28-21)16-14-17(15-16)31-26(35)18-10-13-29-20-8-5-12-30-23(18)20/h1-13,16-17H,14-15H2,(H,31,35)/t16-,17- | PDB
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541707
(CHEMBL4638483)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(30.75,-2.43,;31.9,-3.46,;31.58,-4.97,;32.74,-6,;34.2,-5.52,;34.51,-4.02,;33.36,-2.98,;35.97,-3.55,;36.44,-2.08,;37.99,-2.08,;38.46,-3.55,;39.93,-4.02,;40.63,-5.4,;42,-4.7,;41.3,-3.33,;43.47,-5.18,;44.61,-4.15,;44.29,-2.64,;46.07,-4.62,;47.21,-3.59,;48.67,-4.06,;49,-5.57,;47.86,-6.61,;48.18,-8.1,;47.04,-9.13,;45.58,-8.66,;45.26,-7.16,;46.4,-6.13,;37.22,-4.45,;37.22,-5.99,;35.88,-6.76,;35.88,-8.3,;37.22,-9.07,;38.55,-8.29,;38.55,-6.76,;39.88,-5.98,)| Show InChI InChI=1S/C27H22FN7O/c1-16-6-4-8-22(31-16)26-34-33-25(35(26)23-10-3-2-7-20(23)28)17-14-18(15-17)32-27(36)19-11-13-29-21-9-5-12-30-24(19)21/h2-13,17-18H,14-15H2,1H3,(H,32,36)/t17-,18- | PDB
KEGG
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541716
(CHEMBL4641515)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(68.32,-51.25,;66.99,-52.03,;66.99,-53.57,;65.65,-54.34,;64.31,-53.57,;64.31,-52.03,;65.65,-51.26,;65.65,-49.72,;66.9,-48.82,;66.43,-47.35,;64.88,-47.35,;64.4,-48.82,;62.94,-49.29,;62.62,-50.79,;61.16,-51.27,;60,-50.24,;60.33,-48.73,;61.8,-48.25,;68.37,-49.29,;69.07,-50.67,;70.44,-49.97,;69.74,-48.6,;71.91,-50.45,;73.05,-49.43,;72.74,-47.92,;74.51,-49.91,;75.64,-48.88,;77.1,-49.35,;77.42,-50.86,;76.28,-51.89,;74.82,-51.41,)| Show InChI InChI=1S/C22H18ClN7O/c23-16-5-1-2-7-19(16)30-20(28-29-21(30)17-8-10-24-13-26-17)14-11-15(12-14)27-22(31)18-6-3-4-9-25-18/h1-10,13-15H,11-12H2,(H,27,31)/t14-,15- | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541708
(CHEMBL4632685)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(56.93,-1.9,;58.08,-2.94,;57.76,-4.45,;58.91,-5.48,;60.37,-5,;60.69,-3.49,;59.54,-2.46,;62.15,-3.02,;62.62,-1.56,;64.16,-1.56,;64.63,-3.02,;66.1,-3.5,;66.8,-4.87,;68.18,-4.18,;67.47,-2.8,;69.64,-4.65,;70.78,-3.62,;70.46,-2.12,;72.25,-4.1,;73.38,-3.07,;74.85,-3.53,;75.17,-5.05,;74.03,-6.08,;74.35,-7.57,;73.22,-8.6,;73.54,-10.11,;71.75,-8.13,;71.43,-6.63,;72.57,-5.61,;63.39,-3.93,;63.4,-5.47,;62.06,-6.23,;62.06,-7.77,;63.4,-8.55,;64.73,-7.77,;64.72,-6.23,;66.06,-5.46,)| Show InChI InChI=1S/C27H21F2N7O/c1-15-5-4-7-21(32-15)26-35-34-25(36(26)23-8-3-2-6-20(23)29)16-11-18(12-16)33-27(37)19-9-10-30-22-13-17(28)14-31-24(19)22/h2-10,13-14,16,18H,11-12H2,1H3,(H,33,37)/t16-,18- | PDB
KEGG
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541700
(CHEMBL4643373)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.37,-31.64,;4.51,-32.66,;4.91,-34.15,;3.42,-33.75,;5.98,-32.19,;7.13,-33.22,;8.59,-32.74,;8.91,-31.24,;7.76,-30.21,;6.3,-30.68,;10.37,-30.77,;10.84,-29.3,;12.38,-29.3,;12.86,-30.77,;14.32,-31.24,;15.02,-32.62,;16.39,-31.92,;15.69,-30.55,;17.86,-32.4,;19,-31.37,;18.68,-29.86,;20.47,-31.84,;21.6,-30.81,;23.06,-31.28,;23.39,-32.79,;22.24,-33.82,;22.56,-35.32,;21.43,-36.34,;19.97,-35.87,;19.65,-34.37,;20.79,-33.35,;11.61,-31.67,;11.62,-33.21,;10.28,-33.98,;10.28,-35.52,;11.61,-36.29,;12.95,-35.51,;12.95,-33.97,;14.28,-33.2,)| Show InChI InChI=1S/C28H23FN6O3S/c1-39(37,38)20-11-12-23(31-16-20)27-34-33-26(35(27)24-10-3-2-9-22(24)29)18-14-19(15-18)32-28(36)21-8-4-6-17-7-5-13-30-25(17)21/h2-13,16,18-19H,14-15H2,1H3,(H,32,36)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541704
(CHEMBL4636903)Show SMILES Fc1cnc2c(ccnc2c1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:14.15,wD:16.20,(49.33,-53.53,;49.01,-52.02,;47.54,-51.55,;47.22,-50.05,;48.36,-49.03,;48.04,-47.52,;49.17,-46.49,;50.64,-46.96,;50.96,-48.47,;49.82,-49.5,;50.14,-50.99,;46.58,-47.05,;46.26,-45.54,;45.43,-48.08,;43.97,-47.6,;42.59,-48.3,;41.9,-46.92,;43.27,-46.23,;40.43,-46.45,;39.96,-44.98,;38.42,-44.98,;37.94,-46.45,;36.48,-46.92,;36.16,-48.42,;34.71,-48.9,;33.55,-47.87,;33.87,-46.36,;35.34,-45.89,;39.19,-47.35,;39.19,-48.89,;37.85,-49.66,;37.85,-51.19,;39.19,-51.97,;40.52,-51.19,;40.52,-49.65,;41.85,-48.88,)| Show InChI InChI=1S/C26H19F2N7O/c27-16-13-21-23(31-14-16)18(8-10-30-21)26(36)32-17-11-15(12-17)24-33-34-25(20-6-3-4-9-29-20)35(24)22-7-2-1-5-19(22)28/h1-10,13-15,17H,11-12H2,(H,32,36)/t15-,17- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541712
(CHEMBL4640917)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.21,-31.82,;2.9,-33.33,;1.43,-33.8,;4.05,-34.35,;5.51,-33.88,;6.66,-34.91,;8.12,-34.43,;8.45,-32.92,;7.3,-31.89,;5.83,-32.37,;9.91,-32.45,;10.38,-30.99,;11.92,-30.99,;12.39,-32.45,;13.86,-32.93,;14.56,-34.31,;15.93,-33.61,;15.23,-32.24,;17.4,-34.08,;18.54,-33.05,;18.23,-31.55,;20.01,-33.53,;21.15,-32.5,;22.61,-32.96,;22.94,-34.48,;21.79,-35.51,;22.11,-37.01,;20.98,-38.04,;21.31,-39.54,;19.51,-37.56,;19.19,-36.06,;20.33,-35.04,;11.15,-33.36,;11.15,-34.9,;9.81,-35.66,;9.81,-37.2,;11.15,-37.98,;12.49,-37.2,;12.48,-35.66,;13.82,-34.89,)| Show InChI InChI=1S/C27H19F4N7O2/c28-15-11-21-23(34-12-15)18(7-8-32-21)26(39)35-16-9-14(10-16)24-36-37-25(38(24)22-4-2-1-3-19(22)29)20-6-5-17(13-33-20)40-27(30)31/h1-8,11-14,16,27H,9-10H2,(H,35,39)/t14-,16- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541708
(CHEMBL4632685)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(56.93,-1.9,;58.08,-2.94,;57.76,-4.45,;58.91,-5.48,;60.37,-5,;60.69,-3.49,;59.54,-2.46,;62.15,-3.02,;62.62,-1.56,;64.16,-1.56,;64.63,-3.02,;66.1,-3.5,;66.8,-4.87,;68.18,-4.18,;67.47,-2.8,;69.64,-4.65,;70.78,-3.62,;70.46,-2.12,;72.25,-4.1,;73.38,-3.07,;74.85,-3.53,;75.17,-5.05,;74.03,-6.08,;74.35,-7.57,;73.22,-8.6,;73.54,-10.11,;71.75,-8.13,;71.43,-6.63,;72.57,-5.61,;63.39,-3.93,;63.4,-5.47,;62.06,-6.23,;62.06,-7.77,;63.4,-8.55,;64.73,-7.77,;64.72,-6.23,;66.06,-5.46,)| Show InChI InChI=1S/C27H21F2N7O/c1-15-5-4-7-21(32-15)26-35-34-25(36(26)23-8-3-2-6-20(23)29)16-11-18(12-16)33-27(37)19-9-10-30-22-13-17(28)14-31-24(19)22/h2-10,13-14,16,18H,11-12H2,1H3,(H,33,37)/t16-,18- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
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| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541707
(CHEMBL4638483)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(30.75,-2.43,;31.9,-3.46,;31.58,-4.97,;32.74,-6,;34.2,-5.52,;34.51,-4.02,;33.36,-2.98,;35.97,-3.55,;36.44,-2.08,;37.99,-2.08,;38.46,-3.55,;39.93,-4.02,;40.63,-5.4,;42,-4.7,;41.3,-3.33,;43.47,-5.18,;44.61,-4.15,;44.29,-2.64,;46.07,-4.62,;47.21,-3.59,;48.67,-4.06,;49,-5.57,;47.86,-6.61,;48.18,-8.1,;47.04,-9.13,;45.58,-8.66,;45.26,-7.16,;46.4,-6.13,;37.22,-4.45,;37.22,-5.99,;35.88,-6.76,;35.88,-8.3,;37.22,-9.07,;38.55,-8.29,;38.55,-6.76,;39.88,-5.98,)| Show InChI InChI=1S/C27H22FN7O/c1-16-6-4-8-22(31-16)26-34-33-25(35(26)23-10-3-2-7-20(23)28)17-14-18(15-17)32-27(36)19-11-13-29-21-9-5-12-30-24(19)21/h2-13,17-18H,14-15H2,1H3,(H,32,36)/t17-,18- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541703
(CHEMBL4644156)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(12.3,-48.1,;10.97,-48.87,;10.97,-50.41,;9.63,-51.19,;8.3,-50.42,;8.3,-48.88,;9.64,-48.11,;9.63,-46.57,;10.88,-45.67,;10.4,-44.2,;8.86,-44.2,;8.39,-45.67,;6.93,-46.14,;6.61,-47.64,;5.15,-48.12,;4,-47.09,;4.32,-45.58,;5.78,-45.11,;12.34,-46.14,;13.04,-47.52,;14.41,-46.82,;13.71,-45.45,;15.88,-47.3,;17.02,-46.27,;16.7,-44.76,;18.49,-46.74,;19.62,-45.71,;21.08,-46.18,;21.41,-47.69,;20.26,-48.72,;20.59,-50.22,;19.45,-51.24,;17.99,-50.77,;17.67,-49.27,;18.81,-48.25,)| Show InChI InChI=1S/C26H20FN7O/c27-19-6-1-2-9-22(19)34-24(32-33-25(34)21-7-3-4-11-28-21)16-14-17(15-16)31-26(35)18-10-13-29-20-8-5-12-30-23(18)20/h1-13,16-17H,14-15H2,(H,31,35)/t16-,17- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541717
(CHEMBL4646640)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(11.34,-6.67,;10,-7.45,;10,-8.99,;8.66,-9.76,;7.32,-8.99,;7.32,-7.45,;8.66,-6.68,;8.66,-5.14,;9.91,-4.23,;9.44,-2.76,;7.89,-2.76,;7.41,-4.23,;5.95,-4.71,;5.63,-6.21,;4.17,-6.69,;3.01,-5.66,;3.34,-4.15,;4.81,-3.67,;11.38,-4.71,;12.08,-6.09,;13.45,-5.38,;12.76,-4.01,;14.92,-5.87,;16.07,-4.84,;15.75,-3.34,;17.53,-5.32,;18.66,-4.3,;20.12,-4.77,;20.44,-6.28,;19.29,-7.3,;19.6,-8.79,;18.47,-9.81,;17.01,-9.34,;16.7,-7.84,;17.84,-6.82,)| Show InChI InChI=1S/C25H19ClN8O/c26-18-4-1-2-6-21(18)34-23(32-33-24(34)20-8-10-27-14-30-20)15-12-16(13-15)31-25(35)17-7-11-28-19-5-3-9-29-22(17)19/h1-11,14-16H,12-13H2,(H,31,35)/t15-,16- | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541711
(CHEMBL4647488)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(56.99,-19.42,;58.46,-18.93,;58.77,-17.42,;59.6,-19.97,;61.07,-19.49,;62.22,-20.52,;63.68,-20.04,;64,-18.54,;62.86,-17.5,;61.39,-17.98,;65.46,-18.06,;65.94,-16.6,;67.48,-16.6,;67.95,-18.06,;69.42,-18.54,;70.12,-19.92,;71.49,-19.21,;70.79,-17.85,;72.95,-19.7,;74.1,-18.66,;73.78,-17.15,;75.57,-19.14,;76.7,-18.11,;78.17,-18.58,;78.49,-20.09,;77.34,-21.12,;77.66,-22.62,;76.54,-23.64,;75.07,-23.17,;74.75,-21.67,;75.88,-20.64,;66.7,-18.97,;66.71,-20.5,;65.37,-21.28,;65.37,-22.82,;66.7,-23.58,;68.04,-22.81,;68.04,-21.27,;69.37,-20.49,)| Show InChI InChI=1S/C27H20F3N7O2/c28-19-4-1-2-6-22(19)37-24(35-36-25(37)21-8-7-17(14-33-21)39-27(29)30)15-12-16(13-15)34-26(38)18-9-11-31-20-5-3-10-32-23(18)20/h1-11,14-16,27H,12-13H2,(H,34,38)/t15-,16- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541695
(CHEMBL4639869)Show SMILES Fc1ccccc1-n1c(nnc1-c1nccs1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:19.24,wD:17.19,(40.76,-5.91,;39.43,-6.69,;39.43,-8.22,;38.09,-9,;36.76,-8.23,;36.76,-6.69,;38.1,-5.92,;38.09,-4.38,;39.34,-3.48,;38.86,-2.01,;37.32,-2.01,;36.85,-3.48,;35.39,-3.95,;34.14,-3.05,;32.89,-3.95,;33.37,-5.42,;34.91,-5.42,;40.8,-3.96,;41.5,-5.33,;42.87,-4.63,;42.17,-3.26,;44.34,-5.11,;45.48,-4.08,;45.16,-2.57,;46.95,-4.55,;48.08,-3.52,;49.54,-3.99,;49.87,-5.51,;48.72,-6.54,;49.04,-8.03,;47.91,-9.06,;46.45,-8.59,;46.13,-7.09,;47.26,-6.06,)| Show InChI InChI=1S/C24H18FN7OS/c25-17-4-1-2-6-19(17)32-21(30-31-22(32)24-28-10-11-34-24)14-12-15(13-14)29-23(33)16-7-9-26-18-5-3-8-27-20(16)18/h1-11,14-15H,12-13H2,(H,29,33)/t14-,15- | PDB
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| PC cid
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| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541715
(CHEMBL4633567)Show SMILES Clc1ccccc1-n1c(nnc1C12CC(C1)(C2)n1c2ccc(cc2[nH]c1=O)C#N)-c1ccncn1 |(37.98,-49.76,;36.64,-50.53,;36.66,-52.07,;35.31,-52.85,;33.97,-52.08,;33.97,-50.53,;35.31,-49.77,;35.31,-48.23,;34.06,-47.32,;34.54,-45.85,;36.08,-45.85,;36.55,-47.32,;38.02,-47.8,;38.73,-49.18,;40.1,-48.48,;39.4,-47.11,;38.91,-48.53,;41.56,-48.95,;42.05,-50.41,;41.28,-51.74,;42.05,-53.07,;43.59,-53.07,;44.36,-51.74,;43.59,-50.41,;44.07,-48.94,;42.82,-48.04,;42.82,-46.49,;44.38,-54.4,;45.15,-55.73,;32.6,-47.8,;32.28,-49.3,;30.82,-49.78,;29.67,-48.75,;29.99,-47.24,;31.45,-46.76,)| Show InChI InChI=1S/C25H17ClN8O/c26-16-3-1-2-4-19(16)33-21(17-7-8-28-14-29-17)31-32-22(33)24-11-25(12-24,13-24)34-20-6-5-15(10-27)9-18(20)30-23(34)35/h1-9,14H,11-13H2,(H,30,35) | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541695
(CHEMBL4639869)Show SMILES Fc1ccccc1-n1c(nnc1-c1nccs1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:19.24,wD:17.19,(40.76,-5.91,;39.43,-6.69,;39.43,-8.22,;38.09,-9,;36.76,-8.23,;36.76,-6.69,;38.1,-5.92,;38.09,-4.38,;39.34,-3.48,;38.86,-2.01,;37.32,-2.01,;36.85,-3.48,;35.39,-3.95,;34.14,-3.05,;32.89,-3.95,;33.37,-5.42,;34.91,-5.42,;40.8,-3.96,;41.5,-5.33,;42.87,-4.63,;42.17,-3.26,;44.34,-5.11,;45.48,-4.08,;45.16,-2.57,;46.95,-4.55,;48.08,-3.52,;49.54,-3.99,;49.87,-5.51,;48.72,-6.54,;49.04,-8.03,;47.91,-9.06,;46.45,-8.59,;46.13,-7.09,;47.26,-6.06,)| Show InChI InChI=1S/C24H18FN7OS/c25-17-4-1-2-6-19(17)32-21(30-31-22(32)24-28-10-11-34-24)14-12-15(13-14)29-23(33)16-7-9-26-18-5-3-8-27-20(16)18/h1-11,14-15H,12-13H2,(H,29,33)/t14-,15- | PDB
KEGG
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541694
(CHEMBL4643964)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.01,-4.77,;3.48,-4.3,;4.62,-5.33,;6.09,-4.85,;7.24,-5.88,;8.7,-5.4,;9.02,-3.9,;7.87,-2.87,;6.41,-3.34,;10.48,-3.42,;10.95,-1.96,;12.49,-1.96,;12.97,-3.42,;14.43,-3.9,;15.13,-5.28,;16.5,-4.58,;15.8,-3.21,;17.97,-5.06,;19.11,-4.02,;18.79,-2.52,;20.58,-4.5,;21.71,-3.47,;23.17,-3.94,;23.5,-5.45,;22.35,-6.48,;22.67,-7.97,;21.54,-9,;20.08,-8.53,;19.76,-7.03,;20.89,-6.01,;11.72,-4.33,;11.73,-5.87,;10.39,-6.64,;10.39,-8.17,;11.72,-8.95,;13.06,-8.17,;13.06,-6.63,;14.39,-5.86,)| Show InChI InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18- | PDB
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| PC cid
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PDB
UniChem
| Article
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| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541715
(CHEMBL4633567)Show SMILES Clc1ccccc1-n1c(nnc1C12CC(C1)(C2)n1c2ccc(cc2[nH]c1=O)C#N)-c1ccncn1 |(37.98,-49.76,;36.64,-50.53,;36.66,-52.07,;35.31,-52.85,;33.97,-52.08,;33.97,-50.53,;35.31,-49.77,;35.31,-48.23,;34.06,-47.32,;34.54,-45.85,;36.08,-45.85,;36.55,-47.32,;38.02,-47.8,;38.73,-49.18,;40.1,-48.48,;39.4,-47.11,;38.91,-48.53,;41.56,-48.95,;42.05,-50.41,;41.28,-51.74,;42.05,-53.07,;43.59,-53.07,;44.36,-51.74,;43.59,-50.41,;44.07,-48.94,;42.82,-48.04,;42.82,-46.49,;44.38,-54.4,;45.15,-55.73,;32.6,-47.8,;32.28,-49.3,;30.82,-49.78,;29.67,-48.75,;29.99,-47.24,;31.45,-46.76,)| Show InChI InChI=1S/C25H17ClN8O/c26-16-3-1-2-4-19(16)33-21(17-7-8-28-14-29-17)31-32-22(33)24-11-25(12-24,13-24)34-20-6-5-15(10-27)9-18(20)30-23(34)35/h1-9,14H,11-13H2,(H,30,35) | PDB
KEGG
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541716
(CHEMBL4641515)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(68.32,-51.25,;66.99,-52.03,;66.99,-53.57,;65.65,-54.34,;64.31,-53.57,;64.31,-52.03,;65.65,-51.26,;65.65,-49.72,;66.9,-48.82,;66.43,-47.35,;64.88,-47.35,;64.4,-48.82,;62.94,-49.29,;62.62,-50.79,;61.16,-51.27,;60,-50.24,;60.33,-48.73,;61.8,-48.25,;68.37,-49.29,;69.07,-50.67,;70.44,-49.97,;69.74,-48.6,;71.91,-50.45,;73.05,-49.43,;72.74,-47.92,;74.51,-49.91,;75.64,-48.88,;77.1,-49.35,;77.42,-50.86,;76.28,-51.89,;74.82,-51.41,)| Show InChI InChI=1S/C22H18ClN7O/c23-16-5-1-2-7-19(16)30-20(28-29-21(30)17-8-10-24-13-26-17)14-11-15(12-14)27-22(31)18-6-3-4-9-25-18/h1-10,13-15H,11-12H2,(H,27,31)/t14-,15- | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541710
(CHEMBL4640597)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(29.13,-19.08,;30.59,-18.6,;30.91,-17.09,;31.73,-19.63,;33.2,-19.15,;34.35,-20.18,;35.81,-19.7,;36.13,-18.2,;34.98,-17.16,;33.52,-17.64,;37.59,-17.73,;38.06,-16.26,;39.6,-16.26,;40.08,-17.73,;41.55,-18.2,;42.24,-19.58,;43.62,-18.88,;42.92,-17.51,;45.08,-19.36,;46.23,-18.33,;45.9,-16.82,;47.69,-18.8,;48.82,-17.77,;50.28,-18.24,;50.62,-19.75,;52.08,-20.22,;49.47,-20.79,;48.01,-20.31,;38.84,-18.63,;38.84,-20.17,;37.5,-20.94,;37.5,-22.48,;38.84,-23.25,;40.18,-22.47,;40.17,-20.93,;41.5,-20.16,)| Show InChI InChI=1S/C24H18F4N6O2/c25-14-5-7-19(29-11-14)23(35)31-15-9-13(10-15)21-32-33-22(34(21)20-4-2-1-3-17(20)26)18-8-6-16(12-30-18)36-24(27)28/h1-8,11-13,15,24H,9-10H2,(H,31,35)/t13-,15- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541709
(CHEMBL4636717)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.4,-17.85,;3.08,-19.35,;1.62,-19.84,;4.23,-20.38,;5.69,-19.91,;6.84,-20.94,;8.3,-20.46,;8.62,-18.96,;7.48,-17.92,;6.01,-18.4,;10.08,-18.49,;10.56,-17.02,;12.1,-17.02,;12.57,-18.49,;14.04,-18.96,;14.74,-20.34,;16.1,-19.63,;15.41,-18.27,;17.57,-20.12,;18.72,-19.08,;18.4,-17.58,;20.18,-19.56,;21.32,-18.53,;22.78,-19,;23.1,-20.51,;21.96,-21.54,;20.5,-21.06,;11.32,-19.39,;11.33,-20.92,;9.99,-21.7,;9.99,-23.23,;11.32,-24,;12.66,-23.23,;12.66,-21.69,;13.99,-20.91,)| Show InChI InChI=1S/C24H19F3N6O2/c25-17-5-1-2-7-20(17)33-21(14-11-15(12-14)30-23(34)19-6-3-4-10-28-19)31-32-22(33)18-9-8-16(13-29-18)35-24(26)27/h1-10,13-15,24H,11-12H2,(H,30,34)/t14-,15- | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541699
(CHEMBL4640220)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(59.94,-18.38,;61.09,-19.41,;61.48,-20.89,;60,-20.49,;62.55,-18.93,;63.71,-19.97,;65.17,-19.48,;65.48,-17.98,;64.34,-16.95,;62.88,-17.43,;66.94,-17.51,;67.42,-16.05,;68.96,-16.05,;69.43,-17.51,;70.9,-17.99,;71.6,-19.36,;72.97,-18.66,;72.27,-17.29,;74.43,-19.14,;75.58,-18.11,;75.26,-16.6,;77.04,-18.59,;78.17,-17.55,;79.64,-18.02,;79.96,-19.54,;78.82,-20.57,;77.36,-20.09,;68.19,-18.42,;68.19,-19.95,;66.85,-20.72,;66.85,-22.26,;68.19,-23.03,;69.53,-22.25,;69.52,-20.72,;70.85,-19.94,)| Show InChI InChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)/t15-,16- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541718
(CHEMBL4633531)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl |r,wU:15.18,wD:13.13,(29.39,-5.09,;30.85,-4.61,;31.99,-5.63,;33.45,-5.15,;34.61,-6.18,;36.07,-5.7,;36.38,-4.2,;35.24,-3.16,;33.77,-3.64,;37.84,-3.72,;38.32,-2.26,;39.86,-2.26,;40.34,-3.72,;41.8,-4.2,;42.51,-5.58,;43.88,-4.87,;43.18,-3.51,;45.35,-5.36,;45.83,-6.81,;45.07,-8.14,;45.83,-9.47,;47.38,-9.47,;48.15,-8.14,;47.37,-6.82,;47.85,-5.35,;46.61,-4.44,;46.6,-2.89,;48.17,-10.8,;48.94,-12.13,;39.09,-4.63,;39.1,-6.17,;37.76,-6.94,;37.76,-8.48,;39.1,-9.25,;40.44,-8.47,;40.43,-6.94,;41.76,-6.16,)| Show InChI InChI=1S/C27H22ClN7O2/c1-2-37-19-8-9-21(30-15-19)26-33-32-25(35(26)23-6-4-3-5-20(23)28)17-12-18(13-17)34-24-10-7-16(14-29)11-22(24)31-27(34)36/h3-11,15,17-18H,2,12-13H2,1H3,(H,31,36)/t17-,18- | PDB
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| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541699
(CHEMBL4640220)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(59.94,-18.38,;61.09,-19.41,;61.48,-20.89,;60,-20.49,;62.55,-18.93,;63.71,-19.97,;65.17,-19.48,;65.48,-17.98,;64.34,-16.95,;62.88,-17.43,;66.94,-17.51,;67.42,-16.05,;68.96,-16.05,;69.43,-17.51,;70.9,-17.99,;71.6,-19.36,;72.97,-18.66,;72.27,-17.29,;74.43,-19.14,;75.58,-18.11,;75.26,-16.6,;77.04,-18.59,;78.17,-17.55,;79.64,-18.02,;79.96,-19.54,;78.82,-20.57,;77.36,-20.09,;68.19,-18.42,;68.19,-19.95,;66.85,-20.72,;66.85,-22.26,;68.19,-23.03,;69.53,-22.25,;69.52,-20.72,;70.85,-19.94,)| Show InChI InChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)/t15-,16- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541702
(CHEMBL4646010)Show SMILES Fc1ccc(nc1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:10.10,wD:12.15,(79.97,-33.96,;78.51,-33.48,;78.18,-31.97,;76.72,-31.5,;75.59,-32.53,;75.9,-34.04,;77.36,-34.51,;74.12,-32.06,;73.8,-30.55,;72.98,-33.09,;71.51,-32.61,;70.14,-33.31,;69.44,-31.93,;70.81,-31.24,;67.98,-31.46,;67.5,-29.99,;65.96,-29.99,;65.49,-31.46,;64.03,-31.93,;63.71,-33.43,;62.25,-33.91,;61.1,-32.88,;61.42,-31.37,;62.88,-30.9,;66.73,-32.36,;66.74,-33.9,;65.4,-34.67,;65.4,-36.2,;66.73,-36.98,;68.07,-36.2,;68.07,-34.66,;69.4,-33.89,)| Show InChI InChI=1S/C23H18F2N6O/c24-15-8-9-19(27-13-15)23(32)28-16-11-14(12-16)21-29-30-22(18-6-3-4-10-26-18)31(21)20-7-2-1-5-17(20)25/h1-10,13-14,16H,11-12H2,(H,28,32)/t14-,16- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541697
(CHEMBL4633637)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)| Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541705
(CHEMBL4641728)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(61.71,-45.23,;62.85,-46.26,;62.53,-47.77,;63.69,-48.8,;65.14,-48.32,;65.46,-46.82,;64.32,-45.78,;66.92,-46.34,;67.39,-44.88,;68.93,-44.88,;69.41,-46.34,;70.88,-46.82,;71.57,-48.2,;72.95,-47.5,;72.25,-46.12,;74.41,-47.97,;75.55,-46.94,;75.23,-45.44,;77.02,-47.42,;78.15,-46.39,;79.61,-46.86,;79.94,-48.37,;78.79,-49.4,;77.34,-48.92,;68.16,-47.25,;68.17,-48.78,;66.83,-49.55,;66.83,-51.09,;68.17,-51.86,;69.5,-51.08,;69.5,-49.55,;70.83,-48.77,)| Show InChI InChI=1S/C24H21FN6O/c1-15-7-6-10-19(27-15)23-30-29-22(31(23)21-11-3-2-8-18(21)25)16-13-17(14-16)28-24(32)20-9-4-5-12-26-20/h2-12,16-17H,13-14H2,1H3,(H,28,32)/t16-,17- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541702
(CHEMBL4646010)Show SMILES Fc1ccc(nc1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:10.10,wD:12.15,(79.97,-33.96,;78.51,-33.48,;78.18,-31.97,;76.72,-31.5,;75.59,-32.53,;75.9,-34.04,;77.36,-34.51,;74.12,-32.06,;73.8,-30.55,;72.98,-33.09,;71.51,-32.61,;70.14,-33.31,;69.44,-31.93,;70.81,-31.24,;67.98,-31.46,;67.5,-29.99,;65.96,-29.99,;65.49,-31.46,;64.03,-31.93,;63.71,-33.43,;62.25,-33.91,;61.1,-32.88,;61.42,-31.37,;62.88,-30.9,;66.73,-32.36,;66.74,-33.9,;65.4,-34.67,;65.4,-36.2,;66.73,-36.98,;68.07,-36.2,;68.07,-34.66,;69.4,-33.89,)| Show InChI InChI=1S/C23H18F2N6O/c24-15-8-9-19(27-13-15)23(32)28-16-11-14(12-16)21-29-30-22(18-6-3-4-10-26-18)31(21)20-7-2-1-5-17(20)25/h1-10,13-14,16H,11-12H2,(H,28,32)/t14-,16- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541697
(CHEMBL4633637)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)| Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541706
(CHEMBL4639146)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(3.03,-2.98,;4.17,-4.01,;3.84,-5.52,;5,-6.55,;6.46,-6.07,;6.78,-4.57,;5.64,-3.53,;8.23,-4.1,;8.72,-2.63,;10.26,-2.63,;10.73,-4.1,;12.19,-4.57,;12.89,-5.95,;14.26,-5.25,;13.57,-3.88,;15.73,-5.73,;16.88,-4.69,;16.56,-3.19,;18.34,-5.17,;19.48,-4.14,;20.94,-4.61,;21.26,-6.12,;22.73,-6.59,;20.12,-7.16,;18.66,-6.67,;9.48,-5,;9.49,-6.53,;8.15,-7.31,;8.15,-8.85,;9.48,-9.61,;10.82,-8.84,;10.82,-7.3,;12.15,-6.53,)| Show InChI InChI=1S/C24H20F2N6O/c1-14-5-4-7-19(28-14)23-31-30-22(32(23)21-8-3-2-6-18(21)26)15-11-17(12-15)29-24(33)20-10-9-16(25)13-27-20/h2-10,13,15,17H,11-12H2,1H3,(H,29,33)/t15-,17- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541718
(CHEMBL4633531)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl |r,wU:15.18,wD:13.13,(29.39,-5.09,;30.85,-4.61,;31.99,-5.63,;33.45,-5.15,;34.61,-6.18,;36.07,-5.7,;36.38,-4.2,;35.24,-3.16,;33.77,-3.64,;37.84,-3.72,;38.32,-2.26,;39.86,-2.26,;40.34,-3.72,;41.8,-4.2,;42.51,-5.58,;43.88,-4.87,;43.18,-3.51,;45.35,-5.36,;45.83,-6.81,;45.07,-8.14,;45.83,-9.47,;47.38,-9.47,;48.15,-8.14,;47.37,-6.82,;47.85,-5.35,;46.61,-4.44,;46.6,-2.89,;48.17,-10.8,;48.94,-12.13,;39.09,-4.63,;39.1,-6.17,;37.76,-6.94,;37.76,-8.48,;39.1,-9.25,;40.44,-8.47,;40.43,-6.94,;41.76,-6.16,)| Show InChI InChI=1S/C27H22ClN7O2/c1-2-37-19-8-9-21(30-15-19)26-33-32-25(35(26)23-6-4-3-5-20(23)28)17-12-18(13-17)34-24-10-7-16(14-29)11-22(24)31-27(34)36/h3-11,15,17-18H,2,12-13H2,1H3,(H,31,36)/t17-,18- | PDB
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University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541701
(CHEMBL4639723)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(41.95,-34.29,;40.62,-35.07,;40.62,-36.6,;39.29,-37.38,;37.95,-36.61,;37.95,-35.07,;39.29,-34.3,;39.29,-32.77,;40.53,-31.86,;40.06,-30.4,;38.52,-30.4,;38.04,-31.86,;36.58,-32.33,;36.26,-33.84,;34.81,-34.32,;33.65,-33.28,;33.97,-31.78,;35.44,-31.3,;42,-32.34,;42.69,-33.71,;44.07,-33.01,;43.37,-31.64,;45.53,-33.49,;46.67,-32.46,;46.35,-30.95,;48.14,-32.94,;49.27,-31.9,;50.73,-32.37,;51.06,-33.89,;49.91,-34.92,;48.46,-34.44,)| Show InChI InChI=1S/C23H19FN6O/c24-17-7-1-2-10-20(17)30-21(28-29-22(30)18-8-3-5-11-25-18)15-13-16(14-15)27-23(31)19-9-4-6-12-26-19/h1-12,15-16H,13-14H2,(H,27,31)/t15-,16- | PDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541706
(CHEMBL4639146)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(3.03,-2.98,;4.17,-4.01,;3.84,-5.52,;5,-6.55,;6.46,-6.07,;6.78,-4.57,;5.64,-3.53,;8.23,-4.1,;8.72,-2.63,;10.26,-2.63,;10.73,-4.1,;12.19,-4.57,;12.89,-5.95,;14.26,-5.25,;13.57,-3.88,;15.73,-5.73,;16.88,-4.69,;16.56,-3.19,;18.34,-5.17,;19.48,-4.14,;20.94,-4.61,;21.26,-6.12,;22.73,-6.59,;20.12,-7.16,;18.66,-6.67,;9.48,-5,;9.49,-6.53,;8.15,-7.31,;8.15,-8.85,;9.48,-9.61,;10.82,-8.84,;10.82,-7.3,;12.15,-6.53,)| Show InChI InChI=1S/C24H20F2N6O/c1-14-5-4-7-19(28-14)23-31-30-22(32(23)21-8-3-2-6-18(21)26)15-11-17(12-15)29-24(33)20-10-9-16(25)13-27-20/h2-10,13,15,17H,11-12H2,1H3,(H,29,33)/t15-,17- | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541710
(CHEMBL4640597)Show SMILES FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(29.13,-19.08,;30.59,-18.6,;30.91,-17.09,;31.73,-19.63,;33.2,-19.15,;34.35,-20.18,;35.81,-19.7,;36.13,-18.2,;34.98,-17.16,;33.52,-17.64,;37.59,-17.73,;38.06,-16.26,;39.6,-16.26,;40.08,-17.73,;41.55,-18.2,;42.24,-19.58,;43.62,-18.88,;42.92,-17.51,;45.08,-19.36,;46.23,-18.33,;45.9,-16.82,;47.69,-18.8,;48.82,-17.77,;50.28,-18.24,;50.62,-19.75,;52.08,-20.22,;49.47,-20.79,;48.01,-20.31,;38.84,-18.63,;38.84,-20.17,;37.5,-20.94,;37.5,-22.48,;38.84,-23.25,;40.18,-22.47,;40.17,-20.93,;41.5,-20.16,)| Show InChI InChI=1S/C24H18F4N6O2/c25-14-5-7-19(29-11-14)23(35)31-15-9-13(10-15)21-32-33-22(34(21)20-4-2-1-3-17(20)26)18-8-6-16(12-30-18)36-24(27)28/h1-8,11-13,15,24H,9-10H2,(H,31,35)/t13-,15- | PDB
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
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| PC cid
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS1 (1030 to 1317 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541698
(CHEMBL4635489)Show SMILES Fc1ccccc1-n1c(nnc1-c1nccs1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:19.24,wD:17.19,(41.59,-20.45,;40.25,-21.22,;40.26,-22.76,;38.92,-23.54,;37.59,-22.76,;37.59,-21.23,;38.92,-20.46,;38.92,-18.92,;40.17,-18.02,;39.69,-16.55,;38.15,-16.55,;37.67,-18.02,;36.21,-18.49,;34.97,-17.59,;33.72,-18.49,;34.2,-19.96,;35.74,-19.95,;41.63,-18.49,;42.33,-19.87,;43.7,-19.17,;43,-17.8,;45.17,-19.65,;46.31,-18.62,;45.99,-17.11,;47.77,-19.09,;48.91,-18.06,;50.37,-18.53,;50.7,-20.04,;49.55,-21.07,;48.09,-20.6,)| Show InChI InChI=1S/C21H17FN6OS/c22-15-5-1-2-7-17(15)28-18(26-27-19(28)21-24-9-10-30-21)13-11-14(12-13)25-20(29)16-6-3-4-8-23-16/h1-10,13-14H,11-12H2,(H,25,29)/t13-,14- | PDB
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| PC cid
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PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541719
(CHEMBL4639158)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(68.41,-6.37,;67.08,-7.14,;67.09,-8.68,;65.75,-9.45,;64.41,-8.68,;64.41,-7.14,;65.75,-6.37,;65.75,-4.83,;66.99,-3.93,;66.51,-2.46,;64.97,-2.46,;64.5,-3.93,;63.03,-4.4,;62.72,-5.9,;61.26,-6.38,;60.1,-5.35,;60.42,-3.84,;61.89,-3.36,;68.46,-4.4,;69.16,-5.78,;70.53,-5.08,;69.83,-3.71,;72,-5.56,;72.48,-7.01,;71.72,-8.35,;72.49,-9.67,;74.03,-9.67,;74.8,-8.34,;74.02,-7.02,;74.5,-5.55,;73.26,-4.64,;73.25,-3.1,;74.82,-11,;75.59,-12.33,)| Show InChI InChI=1S/C24H17FN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
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| PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50250875
(CHEMBL4095003)Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)| Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- | PDB
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| PC cid
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| PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541701
(CHEMBL4639723)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(41.95,-34.29,;40.62,-35.07,;40.62,-36.6,;39.29,-37.38,;37.95,-36.61,;37.95,-35.07,;39.29,-34.3,;39.29,-32.77,;40.53,-31.86,;40.06,-30.4,;38.52,-30.4,;38.04,-31.86,;36.58,-32.33,;36.26,-33.84,;34.81,-34.32,;33.65,-33.28,;33.97,-31.78,;35.44,-31.3,;42,-32.34,;42.69,-33.71,;44.07,-33.01,;43.37,-31.64,;45.53,-33.49,;46.67,-32.46,;46.35,-30.95,;48.14,-32.94,;49.27,-31.9,;50.73,-32.37,;51.06,-33.89,;49.91,-34.92,;48.46,-34.44,)| Show InChI InChI=1S/C23H19FN6O/c24-17-7-1-2-10-20(17)30-21(28-29-22(30)18-8-3-5-11-25-18)15-13-16(14-15)27-23(31)19-9-4-6-12-26-19/h1-12,15-16H,13-14H2,(H,27,31)/t15-,16- | PDB
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| PC cid
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| Article
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| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo lucifer... |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541713
(CHEMBL4638887)Show SMILES Cn1c2cc(ccc2n([C@H]2C[C@@H](C2)c2nnc(-c3ccncn3)n2-c2ccccc2Cl)c1=O)C#N |r,wU:9.9,wD:11.14,(75.94,-33.54,;74.47,-34.03,;74,-35.49,;74.76,-36.82,;74.01,-38.14,;72.46,-38.15,;71.69,-36.82,;72.46,-35.49,;71.97,-34.04,;70.5,-33.55,;69.13,-34.26,;68.43,-32.88,;69.81,-32.19,;66.97,-32.4,;66.49,-30.94,;64.95,-30.94,;64.47,-32.4,;63.01,-32.88,;62.69,-34.38,;61.23,-34.86,;60.07,-33.83,;60.4,-32.32,;61.87,-31.84,;65.72,-33.31,;65.72,-34.84,;64.38,-35.62,;64.38,-37.16,;65.72,-37.93,;67.06,-37.15,;67.05,-35.61,;68.39,-34.83,;73.22,-33.12,;73.22,-31.57,;74.78,-39.47,;75.56,-40.81,)| Show InChI InChI=1S/C25H19ClN8O/c1-32-22-10-15(13-27)6-7-21(22)33(25(32)35)17-11-16(12-17)23-30-31-24(19-8-9-28-14-29-19)34(23)20-5-3-2-4-18(20)26/h2-10,14,16-17H,11-12H2,1H3/t16-,17- | PDB
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| PC cid
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| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description
Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this
Ligand-Target Pair | |
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