Found 446 hits with Last Name = 'krauss' and Initial = 's' 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 | US11926614, Example 5)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 | US11926614, Example 49)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 | US11926614, Example 182)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 | US11926614, Example 55)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 | US11926614, Example 48)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-2
(Homo sapiens (Human)) | BDBM50579971
(CHEMBL5070513 | US11926614, Example 82)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccc(C)s1 |r,wU:15.18,wD:13.13,(17.7,-41.14,;18.6,-39.9,;20.11,-40.06,;21.01,-38.83,;22.53,-38.99,;23.42,-37.75,;22.81,-36.37,;21.29,-36.2,;20.39,-37.43,;23.7,-35.14,;23.23,-33.67,;24.47,-32.76,;25.73,-33.67,;27.2,-33.18,;28.57,-33.89,;29.28,-32.52,;27.9,-31.81,;30.75,-32.04,;31.08,-30.53,;29.93,-29.49,;32.55,-30.04,;32.86,-28.53,;34.33,-28.05,;35.49,-29.08,;35.17,-30.6,;36.31,-31.63,;35.99,-33.13,;34.52,-33.62,;33.38,-32.58,;33.7,-31.08,;25.25,-35.14,;26.15,-36.38,;25.67,-37.82,;26.91,-38.72,;28.14,-37.83,;29.59,-38.3,;27.67,-36.38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579971
(CHEMBL5070513 | US11926614, Example 82)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccc(C)s1 |r,wU:15.18,wD:13.13,(17.7,-41.14,;18.6,-39.9,;20.11,-40.06,;21.01,-38.83,;22.53,-38.99,;23.42,-37.75,;22.81,-36.37,;21.29,-36.2,;20.39,-37.43,;23.7,-35.14,;23.23,-33.67,;24.47,-32.76,;25.73,-33.67,;27.2,-33.18,;28.57,-33.89,;29.28,-32.52,;27.9,-31.81,;30.75,-32.04,;31.08,-30.53,;29.93,-29.49,;32.55,-30.04,;32.86,-28.53,;34.33,-28.05,;35.49,-29.08,;35.17,-30.6,;36.31,-31.63,;35.99,-33.13,;34.52,-33.62,;33.38,-32.58,;33.7,-31.08,;25.25,-35.14,;26.15,-36.38,;25.67,-37.82,;26.91,-38.72,;28.14,-37.83,;29.59,-38.3,;27.67,-36.38,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541704
(CHEMBL4636903 | US11926614, Example 191)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)) | BDBM50541717
(CHEMBL4646640 | US11926614, Example 5)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
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 0.850 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541696
(CHEMBL4634146 | US11926614, Example 49)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
| | n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579977
(CHEMBL5086139)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nc(C)cnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(54.68,-58.1,;55.58,-56.87,;57.09,-57.03,;57.99,-55.79,;59.51,-55.95,;60.4,-54.72,;59.78,-53.33,;58.27,-53.17,;57.37,-54.4,;60.68,-52.1,;60.21,-50.63,;61.45,-49.72,;62.71,-50.63,;64.18,-50.15,;65.55,-50.85,;66.26,-49.48,;64.88,-48.77,;67.73,-49.01,;68.06,-47.49,;66.91,-46.45,;69.53,-47.01,;69.84,-45.49,;71.31,-45.01,;72.47,-46.05,;72.15,-47.56,;73.29,-48.59,;72.97,-50.1,;74.11,-51.11,;71.5,-50.58,;70.36,-49.55,;70.68,-48.04,;62.23,-52.1,;63.13,-53.34,;62.5,-54.73,;63.39,-55.96,;64.91,-55.8,;65.53,-54.4,;64.63,-53.17,;65.24,-51.78,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541696
(CHEMBL4634146 | US11926614, Example 49)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
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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)) | 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 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)) | BDBM657075
(US11926614, Example 62)Show SMILES CCOc1ccc(nc1)-c1nnc(n1-c1ccccc1F)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12 |(-10.33,-3.18,;-9.08,-2.28,;-7.67,-2.9,;-6.43,-2,;-5.02,-2.63,;-3.78,-1.72,;-3.94,-.19,;-5.34,.44,;-6.59,-.47,;-2.69,.72,;-2.69,2.26,;-1.23,2.73,;-.32,1.49,;-1.23,.24,;-.75,-1.22,;-1.78,-2.37,;-1.3,-3.83,;.2,-4.15,;1.23,-3.01,;.76,-1.54,;1.79,-.4,;1.22,1.49,;2.31,2.58,;3.4,1.49,;2.31,.4,;2.26,.94,;4.94,1.49,;5.71,2.82,;4.94,4.15,;7.25,2.82,;8.02,4.15,;9.56,4.15,;10.33,2.82,;9.56,1.49,;10.33,.15,;9.56,-1.18,;8.02,-1.18,;7.25,.15,;8.02,1.49,)| | PDB
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TBA
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Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM624858
(US20230322721, Example 5)Show SMILES CCOc1ccc(-c2nnc([C@H]3C[C@@H](C3)NC(=O)c3cccc4nccnc34)n2-c2ccccc2F)[n+]([O-])c1 |r,wU:13.15,wD:11.10,(-11.65,-2.47,;-10.41,-1.57,;-9,-2.19,;-7.75,-1.29,;-6.35,-1.92,;-5.1,-1.01,;-5.26,.52,;-4.02,1.43,;-4.02,2.97,;-2.55,3.44,;-1.65,2.2,;-.11,2.2,;.98,1.11,;2.07,2.2,;.98,3.29,;3.61,2.2,;4.38,.86,;3.61,-.47,;5.92,.86,;6.69,2.2,;8.23,2.2,;9,.86,;8.23,-.47,;9,-1.8,;8.23,-3.14,;6.69,-3.14,;5.92,-1.8,;6.69,-.47,;-2.55,.95,;-2.08,-.51,;-3.11,-1.66,;-2.63,-3.12,;-1.12,-3.44,;-.09,-2.3,;-.57,-.83,;.46,.31,;-6.67,1.15,;-6.83,2.68,;-7.92,.24,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541700
(CHEMBL4643373 | US11926614, Example 48)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
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Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM624865
(US20230322721, Example 23)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cc(O)cnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-9.9,.68,;-10.28,-.82,;-9,-1.68,;-7.75,-.77,;-6.35,-1.4,;-5.1,-.5,;-5.26,1.04,;-6.67,1.66,;-7.92,.76,;-4.02,1.94,;-4.02,3.48,;-2.55,3.96,;-1.65,2.71,;-.11,2.71,;.98,1.62,;2.07,2.71,;.98,3.8,;3.61,2.71,;4.38,1.38,;3.61,.04,;5.92,1.38,;6.69,2.71,;8.23,2.71,;9,1.38,;8.23,.04,;9,-1.29,;8.23,-2.62,;9,-3.96,;6.69,-2.62,;5.92,-1.29,;6.69,.04,;-2.55,1.47,;-2.08,0,;-3.11,-1.14,;-2.63,-2.61,;-1.12,-2.93,;-.09,-1.78,;-.57,-.32,;.46,.83,)| | PDB
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Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM657089
(US11926614, Example 65)Show SMILES CCOc1ccc(nc1)-c1nnc(n1-c1ccccc1)C12CC(C1)(C2)NC(=O)c1ccnc2cc(F)cnc12 | PDB
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Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM657084
(US11926614, Example 64)Show SMILES CCOc1ccc(nc1)-c1nnc(n1-c1ccccc1)C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12 | PDB
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Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM624852
(US20230322721, Example 2)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nc(O)cnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-9.9,.68,;-10.28,-.82,;-9,-1.68,;-7.75,-.77,;-6.35,-1.4,;-5.1,-.5,;-5.26,1.04,;-6.67,1.66,;-7.92,.76,;-4.02,1.94,;-4.02,3.48,;-2.55,3.96,;-1.65,2.71,;-.11,2.71,;.98,1.62,;2.07,2.71,;.98,3.8,;3.61,2.71,;4.38,1.38,;3.61,.04,;5.92,1.38,;6.69,2.71,;8.23,2.71,;9,1.38,;8.23,.04,;9,-1.29,;8.23,-2.62,;9,-3.96,;6.69,-2.62,;5.92,-1.29,;6.69,.04,;-2.55,1.47,;-2.08,0,;-3.11,-1.14,;-2.63,-2.61,;-1.12,-2.93,;-.09,-1.78,;-.57,-.32,;.46,.83,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579975
(CHEMBL5085591 | US11926614, Example 159)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(18.78,-58.1,;19.67,-56.87,;21.19,-57.02,;22.09,-55.79,;23.61,-55.95,;24.5,-54.72,;23.88,-53.33,;22.36,-53.17,;21.47,-54.4,;24.78,-52.1,;24.3,-50.63,;25.55,-49.72,;26.81,-50.63,;28.27,-50.14,;29.65,-50.85,;30.35,-49.48,;28.98,-48.77,;31.83,-49,;32.15,-47.49,;31,-46.45,;33.63,-47.01,;33.94,-45.49,;35.4,-45.01,;35.71,-43.52,;36.56,-46.04,;36.24,-47.56,;37.38,-48.59,;37.07,-50.1,;35.59,-50.58,;34.45,-49.55,;34.77,-48.04,;26.33,-52.1,;27.22,-53.34,;26.59,-54.73,;27.49,-55.96,;29.01,-55.8,;29.63,-54.4,;28.73,-53.17,;29.34,-51.77,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579976
(CHEMBL5093078)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3ncc(C)nc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(35.69,-57.87,;36.59,-56.64,;38.1,-56.8,;39,-55.57,;40.52,-55.72,;41.41,-54.49,;40.8,-53.1,;39.28,-52.94,;38.38,-54.17,;41.69,-51.88,;41.22,-50.41,;42.46,-49.49,;43.72,-50.41,;45.19,-49.92,;46.56,-50.63,;47.27,-49.25,;45.89,-48.55,;48.74,-48.78,;49.07,-47.26,;47.92,-46.23,;50.54,-46.78,;50.85,-45.27,;52.32,-44.78,;53.48,-45.82,;53.16,-47.34,;54.3,-48.36,;53.98,-49.87,;52.51,-50.35,;52.19,-51.84,;51.37,-49.32,;51.69,-47.81,;43.24,-51.88,;44.14,-53.11,;43.51,-54.5,;44.41,-55.73,;45.92,-55.57,;46.54,-54.17,;45.64,-52.94,;46.26,-51.55,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579975
(CHEMBL5085591 | US11926614, Example 159)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(18.78,-58.1,;19.67,-56.87,;21.19,-57.02,;22.09,-55.79,;23.61,-55.95,;24.5,-54.72,;23.88,-53.33,;22.36,-53.17,;21.47,-54.4,;24.78,-52.1,;24.3,-50.63,;25.55,-49.72,;26.81,-50.63,;28.27,-50.14,;29.65,-50.85,;30.35,-49.48,;28.98,-48.77,;31.83,-49,;32.15,-47.49,;31,-46.45,;33.63,-47.01,;33.94,-45.49,;35.4,-45.01,;35.71,-43.52,;36.56,-46.04,;36.24,-47.56,;37.38,-48.59,;37.07,-50.1,;35.59,-50.58,;34.45,-49.55,;34.77,-48.04,;26.33,-52.1,;27.22,-53.34,;26.59,-54.73,;27.49,-55.96,;29.01,-55.8,;29.63,-54.4,;28.73,-53.17,;29.34,-51.77,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541712
(CHEMBL4640917 | US11926614, Example 183)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
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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)) | BDBM657094
(US11926614, Example 96)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc3ncccc3n2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-11.48,-3.18,;-10.24,-2.28,;-8.83,-2.9,;-7.58,-2,;-6.18,-2.63,;-4.93,-1.72,;-5.09,-.19,;-6.5,.44,;-7.74,-.47,;-3.85,.72,;-3.85,2.26,;-2.38,2.73,;-1.48,1.49,;.06,1.49,;1.15,.4,;2.24,1.49,;1.15,2.58,;3.78,1.49,;4.55,2.82,;3.78,4.15,;6.09,2.82,;6.86,4.15,;8.4,4.15,;9.17,2.82,;10.71,2.82,;11.48,1.49,;10.71,.15,;9.17,.15,;8.4,1.49,;6.86,1.49,;-2.38,.24,;-1.91,-1.22,;-2.94,-2.37,;-2.46,-3.83,;-.95,-4.15,;.08,-3.01,;-.4,-1.54,;.63,-.4,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541716
(CHEMBL4641515 | US11926614, Example 10)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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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM657093
(US11926614, Example 50)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(-9.62,-3.77,;-8.38,-2.86,;-7.61,-4.2,;-9.15,-1.53,;-7.13,-1.96,;-5.72,-2.58,;-4.48,-1.68,;-4.64,-.15,;-6.05,.48,;-7.29,-.43,;-3.39,.76,;-3.39,2.3,;-1.93,2.77,;-1.02,1.53,;.52,1.53,;1.6,.44,;2.69,1.53,;1.6,2.62,;4.23,1.53,;5,2.86,;4.23,4.2,;6.54,2.86,;7.31,4.2,;8.85,4.2,;9.62,2.86,;8.85,1.53,;9.62,.19,;8.85,-1.14,;9.62,-2.47,;7.31,-1.14,;6.54,.19,;7.31,1.53,;-1.93,.28,;-1.45,-1.18,;-2.48,-2.33,;-2.01,-3.79,;-.5,-4.11,;.53,-2.97,;.05,-1.5,;1.08,-.36,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579972
(CHEMBL5091214 | US11926614, Example 84)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccc(C)s1 |r,wU:15.18,wD:13.13,(36.79,-41.23,;37.68,-40,;39.2,-40.16,;40.1,-38.92,;41.62,-39.08,;42.51,-37.85,;41.89,-36.46,;40.37,-36.3,;39.48,-37.53,;42.79,-35.24,;42.31,-33.76,;43.56,-32.85,;44.82,-33.76,;46.29,-33.28,;47.66,-33.98,;48.37,-32.61,;46.99,-31.9,;49.84,-32.13,;50.17,-30.62,;49.01,-29.58,;51.64,-30.14,;51.95,-28.62,;53.42,-28.14,;54.58,-29.17,;54.26,-30.69,;55.4,-31.72,;55.08,-33.23,;56.22,-34.24,;53.61,-33.71,;52.46,-32.68,;52.79,-31.17,;44.34,-35.24,;45.23,-36.47,;44.76,-37.92,;45.99,-38.82,;47.23,-37.92,;48.68,-38.39,;46.76,-36.47,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579984
(CHEMBL5093991 | US11926614, Example 202)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(39.73,-24.55,;41.25,-24.71,;41.87,-26.11,;43.39,-26.26,;44.28,-25.03,;43.66,-23.65,;42.15,-23.48,;44.56,-22.42,;44.09,-20.95,;45.33,-20.03,;46.59,-20.95,;48.06,-20.46,;49.43,-21.17,;50.14,-19.8,;48.76,-19.09,;51.61,-19.32,;51.94,-17.81,;50.78,-16.77,;53.41,-17.32,;53.72,-15.81,;55.19,-15.33,;55.5,-13.84,;56.35,-16.36,;56.03,-17.88,;57.17,-18.9,;56.85,-20.41,;55.38,-20.89,;54.23,-19.86,;54.56,-18.35,;46.11,-22.42,;47.01,-23.65,;46.38,-25.04,;47.27,-26.28,;48.79,-26.12,;49.41,-24.71,;48.51,-23.49,;49.12,-22.09,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579981
(CHEMBL5071436 | US11926614, Example 193)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1cccc2nccnc12 |r,wU:20.25,wD:18.20,(66.64,-7.99,;66.03,-9.38,;66.93,-10.61,;66.31,-12.01,;64.8,-12.17,;63.9,-10.94,;64.53,-9.55,;63.63,-8.31,;64.11,-6.84,;62.86,-5.93,;61.61,-6.84,;62.09,-8.31,;61.19,-9.54,;61.81,-10.93,;60.92,-12.16,;59.4,-12,;58.78,-10.61,;59.67,-9.38,;65.58,-6.36,;66.95,-7.07,;67.66,-5.69,;66.28,-4.99,;69.13,-5.22,;69.46,-3.71,;68.3,-2.67,;70.93,-3.22,;71.24,-1.71,;72.7,-1.23,;73.86,-2.26,;73.54,-3.78,;74.68,-4.8,;74.37,-6.31,;72.89,-6.79,;71.75,-5.76,;72.07,-4.25,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541703
(CHEMBL4644156 | US11926614, Example 190)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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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)) | BDBM624857
(US20230322721, Example 4)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3[n+]([O-])ccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-10.68,.16,;-11.05,-1.33,;-9.77,-2.19,;-8.52,-1.29,;-7.12,-1.92,;-5.87,-1.01,;-6.03,.52,;-7.44,1.15,;-8.69,.24,;-4.79,1.43,;-4.79,2.97,;-3.32,3.44,;-2.42,2.2,;-.88,2.2,;.21,1.11,;1.3,2.2,;.21,3.29,;2.84,2.2,;3.61,.86,;2.84,-.47,;5.15,.86,;5.92,2.2,;7.46,2.2,;8.23,.86,;7.46,-.47,;8.23,-1.8,;9.77,-1.8,;7.46,-3.14,;5.92,-3.14,;5.15,-1.8,;5.92,-.47,;-3.32,.95,;-2.85,-.51,;-3.88,-1.66,;-3.4,-3.12,;-1.89,-3.44,;-.86,-2.3,;-1.34,-.83,;-.31,.31,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579984
(CHEMBL5093991 | US11926614, Example 202)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc(F)cc3nccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(39.73,-24.55,;41.25,-24.71,;41.87,-26.11,;43.39,-26.26,;44.28,-25.03,;43.66,-23.65,;42.15,-23.48,;44.56,-22.42,;44.09,-20.95,;45.33,-20.03,;46.59,-20.95,;48.06,-20.46,;49.43,-21.17,;50.14,-19.8,;48.76,-19.09,;51.61,-19.32,;51.94,-17.81,;50.78,-16.77,;53.41,-17.32,;53.72,-15.81,;55.19,-15.33,;55.5,-13.84,;56.35,-16.36,;56.03,-17.88,;57.17,-18.9,;56.85,-20.41,;55.38,-20.89,;54.23,-19.86,;54.56,-18.35,;46.11,-22.42,;47.01,-23.65,;46.38,-25.04,;47.27,-26.28,;48.79,-26.12,;49.41,-24.71,;48.51,-23.49,;49.12,-22.09,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579981
(CHEMBL5071436 | US11926614, Example 193)Show SMILES Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1cccc2nccnc12 |r,wU:20.25,wD:18.20,(66.64,-7.99,;66.03,-9.38,;66.93,-10.61,;66.31,-12.01,;64.8,-12.17,;63.9,-10.94,;64.53,-9.55,;63.63,-8.31,;64.11,-6.84,;62.86,-5.93,;61.61,-6.84,;62.09,-8.31,;61.19,-9.54,;61.81,-10.93,;60.92,-12.16,;59.4,-12,;58.78,-10.61,;59.67,-9.38,;65.58,-6.36,;66.95,-7.07,;67.66,-5.69,;66.28,-4.99,;69.13,-5.22,;69.46,-3.71,;68.3,-2.67,;70.93,-3.22,;71.24,-1.71,;72.7,-1.23,;73.86,-2.26,;73.54,-3.78,;74.68,-4.8,;74.37,-6.31,;72.89,-6.79,;71.75,-5.76,;72.07,-4.25,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579972
(CHEMBL5091214 | US11926614, Example 84)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccc(C)s1 |r,wU:15.18,wD:13.13,(36.79,-41.23,;37.68,-40,;39.2,-40.16,;40.1,-38.92,;41.62,-39.08,;42.51,-37.85,;41.89,-36.46,;40.37,-36.3,;39.48,-37.53,;42.79,-35.24,;42.31,-33.76,;43.56,-32.85,;44.82,-33.76,;46.29,-33.28,;47.66,-33.98,;48.37,-32.61,;46.99,-31.9,;49.84,-32.13,;50.17,-30.62,;49.01,-29.58,;51.64,-30.14,;51.95,-28.62,;53.42,-28.14,;54.58,-29.17,;54.26,-30.69,;55.4,-31.72,;55.08,-33.23,;56.22,-34.24,;53.61,-33.71,;52.46,-32.68,;52.79,-31.17,;44.34,-35.24,;45.23,-36.47,;44.76,-37.92,;45.99,-38.82,;47.23,-37.92,;48.68,-38.39,;46.76,-36.47,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541707
(CHEMBL4638483 | US11926614, Example 198)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
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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)) | BDBM50579983
(CHEMBL5082525 | US11926614, Example 201)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(18.86,-26.2,;20.37,-26.36,;20.99,-27.75,;22.51,-27.91,;23.4,-26.68,;22.79,-25.29,;21.27,-25.13,;23.68,-24.07,;23.21,-22.6,;24.45,-21.68,;25.71,-22.6,;27.18,-22.11,;28.55,-22.82,;29.26,-21.44,;27.88,-20.74,;30.73,-20.97,;31.06,-19.45,;29.9,-18.42,;32.53,-18.97,;32.84,-17.46,;34.31,-16.98,;35.46,-18.01,;35.15,-19.53,;36.28,-20.55,;35.97,-22.06,;34.5,-22.54,;33.35,-21.51,;33.67,-20,;25.23,-24.07,;26.13,-25.3,;25.5,-26.69,;26.39,-27.92,;27.91,-27.76,;28.53,-26.36,;27.63,-25.13,;28.24,-23.74,)| | PDB
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TBA
| Assay Description
Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01264
BindingDB Entry DOI: 10.7270/Q21R6VDH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM624872
(1-oxide | US20230322721, Example 27)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc[nH+]c3cc(O)cnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-10.3,-4.06,;-9.08,-3.11,;-9.24,-1.58,;-8,-.68,;-6.59,-1.3,;-5.34,-.4,;-5.5,1.13,;-6.91,1.76,;-8.16,.86,;-4.26,2.04,;-4.26,3.58,;-2.79,4.06,;-1.89,2.81,;-.35,2.81,;.74,1.72,;1.83,2.81,;.74,3.9,;3.37,2.81,;4.14,1.48,;3.37,.14,;5.68,1.48,;6.45,2.81,;7.99,2.81,;8.76,1.48,;7.99,.14,;8.76,-1.19,;7.99,-2.53,;8.76,-3.86,;6.45,-2.53,;5.68,-1.19,;6.45,.14,;-2.79,1.56,;-2.32,.1,;-3.35,-1.05,;-2.87,-2.51,;-1.37,-2.83,;-.34,-1.69,;-.81,-.22,;.22,.92,)| | PDB
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TBA
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2
(Homo sapiens (Human)) | BDBM50541716
(CHEMBL4641515 | US11926614, Example 10)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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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)) | BDBM50579983
(CHEMBL5082525 | US11926614, Example 201)Show SMILES Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(18.86,-26.2,;20.37,-26.36,;20.99,-27.75,;22.51,-27.91,;23.4,-26.68,;22.79,-25.29,;21.27,-25.13,;23.68,-24.07,;23.21,-22.6,;24.45,-21.68,;25.71,-22.6,;27.18,-22.11,;28.55,-22.82,;29.26,-21.44,;27.88,-20.74,;30.73,-20.97,;31.06,-19.45,;29.9,-18.42,;32.53,-18.97,;32.84,-17.46,;34.31,-16.98,;35.46,-18.01,;35.15,-19.53,;36.28,-20.55,;35.97,-22.06,;34.5,-22.54,;33.35,-21.51,;33.67,-20,;25.23,-24.07,;26.13,-25.3,;25.5,-26.69,;26.39,-27.92,;27.91,-27.76,;28.53,-26.36,;27.63,-25.13,;28.24,-23.74,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541704
(CHEMBL4636903 | US11926614, Example 191)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
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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)) | BDBM50579974
(CHEMBL5090849 | US11926614, Example 154 | US202303...)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(1.18,-57.78,;2.08,-56.54,;3.59,-56.7,;4.49,-55.47,;6.01,-55.63,;6.9,-54.39,;6.29,-53.01,;4.77,-52.84,;3.87,-54.07,;7.18,-51.78,;6.71,-50.31,;7.95,-49.39,;9.21,-50.31,;10.68,-49.82,;12.05,-50.53,;12.76,-49.16,;11.38,-48.45,;14.23,-48.68,;14.56,-47.17,;13.41,-46.13,;16.03,-46.68,;16.34,-45.17,;17.81,-44.69,;18.97,-45.72,;18.65,-47.24,;19.79,-48.27,;19.48,-49.77,;18,-50.26,;16.86,-49.22,;17.18,-47.72,;8.73,-51.78,;9.63,-53.02,;9,-54.41,;9.9,-55.64,;11.41,-55.48,;12.03,-54.08,;11.13,-52.85,;11.75,-51.45,)| | PDB
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TBA
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50579974
(CHEMBL5090849 | US11926614, Example 154 | US202303...)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(1.18,-57.78,;2.08,-56.54,;3.59,-56.7,;4.49,-55.47,;6.01,-55.63,;6.9,-54.39,;6.29,-53.01,;4.77,-52.84,;3.87,-54.07,;7.18,-51.78,;6.71,-50.31,;7.95,-49.39,;9.21,-50.31,;10.68,-49.82,;12.05,-50.53,;12.76,-49.16,;11.38,-48.45,;14.23,-48.68,;14.56,-47.17,;13.41,-46.13,;16.03,-46.68,;16.34,-45.17,;17.81,-44.69,;18.97,-45.72,;18.65,-47.24,;19.79,-48.27,;19.48,-49.77,;18,-50.26,;16.86,-49.22,;17.18,-47.72,;8.73,-51.78,;9.63,-53.02,;9,-54.41,;9.9,-55.64,;11.41,-55.48,;12.03,-54.08,;11.13,-52.85,;11.75,-51.45,)| | PDB
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM624866
(US20230322721, Example 24)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3[nH+]c(C)c(C)nc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-10.3,-4.06,;-9.08,-3.11,;-9.24,-1.58,;-8,-.68,;-6.59,-1.3,;-5.34,-.4,;-5.5,1.13,;-6.91,1.76,;-8.16,.86,;-4.26,2.04,;-4.26,3.58,;-2.79,4.06,;-1.89,2.81,;-.35,2.81,;.74,1.72,;1.83,2.81,;.74,3.9,;3.37,2.81,;4.14,1.48,;3.37,.14,;5.68,1.48,;6.45,2.81,;7.99,2.81,;8.76,1.48,;7.99,.14,;8.76,-1.19,;7.99,-2.53,;8.76,-3.86,;6.45,-2.53,;5.68,-3.86,;5.68,-1.19,;6.45,.14,;-2.79,1.56,;-2.32,.1,;-3.35,-1.05,;-2.87,-2.51,;-1.37,-2.83,;-.34,-1.69,;-.81,-.22,;.22,.92,)| | PDB
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM657040
(US11926614, Example 21)Show SMILES Clc1ccccc1-n1c(nnc1C12CC(C1)(C2)NC(=O)c1ccnc2cccnc12)-c1ccncn1 |(-.02,-.44,;-1.07,-1.56,;-.56,-3.02,;-1.57,-4.18,;-3.08,-3.9,;-3.59,-2.44,;-2.58,-1.28,;-3.08,.18,;-4.55,.66,;-4.55,2.2,;-3.08,2.67,;-2.18,1.43,;-.64,1.43,;.42,2.55,;1.54,1.5,;.49,.38,;.47,.99,;3.08,1.5,;3.85,2.83,;3.11,4.18,;5.39,2.83,;6.16,4.17,;7.7,4.17,;8.47,2.83,;7.7,1.5,;8.47,.17,;7.7,-1.17,;6.16,-1.17,;5.39,.17,;6.16,1.5,;-5.81,-.22,;-5.68,-1.76,;-6.95,-2.63,;-8.34,-1.98,;-8.47,-.44,;-7.2,.43,)| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541704
(CHEMBL4636903 | US11926614, Example 191)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
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541700
(CHEMBL4643373 | US11926614, Example 48)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
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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)) | BDBM50541708
(CHEMBL4632685 | US11926614, Example 199)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
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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 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)) | BDBM624876
(US20230322721, Example 29)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cc[nH+]c3cc(F)cnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(-10.3,-4.06,;-9.08,-3.11,;-9.24,-1.58,;-8,-.68,;-6.59,-1.3,;-5.34,-.4,;-5.5,1.13,;-6.91,1.76,;-8.16,.86,;-4.26,2.04,;-4.26,3.58,;-2.79,4.06,;-1.89,2.81,;-.35,2.81,;.74,1.72,;1.83,2.81,;.74,3.9,;3.37,2.81,;4.14,1.48,;3.37,.14,;5.68,1.48,;6.45,2.81,;7.99,2.81,;8.76,1.48,;7.99,.14,;8.76,-1.19,;7.99,-2.53,;8.76,-3.86,;6.45,-2.53,;5.68,-1.19,;6.45,.14,;-2.79,1.56,;-2.32,.1,;-3.35,-1.05,;-2.87,-2.51,;-1.37,-2.83,;-.34,-1.69,;-.81,-.22,;.22,.92,)| | PDB
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antibodypedia
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AffyNet
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UniChem
| | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM657138
(US11926614, Example 135)Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1Cl |r,wU:15.18,wD:13.13,(-10.33,-3.18,;-9.08,-2.28,;-7.67,-2.9,;-6.43,-2,;-5.02,-2.63,;-3.78,-1.72,;-3.94,-.19,;-5.34,.44,;-6.59,-.47,;-2.69,.72,;-2.69,2.26,;-1.23,2.73,;-.32,1.49,;1.22,1.49,;2.31,.4,;3.4,1.49,;2.31,2.58,;4.94,1.49,;5.71,2.82,;4.94,4.15,;7.25,2.82,;8.02,4.15,;9.56,4.15,;10.33,2.82,;9.56,1.49,;10.33,.15,;9.56,-1.18,;8.02,-1.18,;7.25,.15,;8.02,1.49,;-1.23,.24,;-.75,-1.22,;-1.78,-2.37,;-1.3,-3.83,;.2,-4.15,;1.23,-3.01,;.76,-1.54,;1.79,-.4,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PDB
UniChem
| | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
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