Found 183 hits with Last Name = 'emery' and Initial = 'j' 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 |
|---|
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515378
(CHEMBL4443947)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCOCCOCCOCC#Cc1cnc(OC[C@@H]2CCC(=O)N2)c2cc(OC)c(cc12)C(N)=O |r| Show InChI InChI=1S/C53H70N8O11/c1-33(55-2)50(65)60-48(35-12-5-4-6-13-35)53(67)61-31-38(27-44(61)51(66)59-43-17-9-14-34-11-7-8-16-39(34)43)58-47(63)20-22-70-24-26-71-25-23-69-21-10-15-36-30-56-52(72-32-37-18-19-46(62)57-37)41-29-45(68-3)42(49(54)64)28-40(36)41/h7-8,11,16,28-30,33,35,37-38,43-44,48,55H,4-6,9,12-14,17-27,31-32H2,1-3H3,(H2,54,64)(H,57,62)(H,58,63)(H,59,66)(H,60,65)/t33-,37-,38-,43+,44-,48-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0220 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515375
(CHEMBL4448950)Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)c2cc1C(N)=O |r| Show InChI InChI=1S/C51H65N7O8S/c1-32-45(67-31-55-32)34-20-18-33(19-21-34)27-53-48(63)41-24-37(59)29-58(41)50(64)46(51(2,3)4)57-43(60)17-15-13-11-9-7-6-8-10-12-14-16-35-28-54-49(66-30-36-22-23-44(61)56-36)39-26-42(65-5)40(47(52)62)25-38(35)39/h18-21,25-26,28,31,36-37,41,46,59H,6-13,15,17,22-24,27,29-30H2,1-5H3,(H2,52,62)(H,53,63)(H,56,61)(H,57,60)/t36-,37+,41-,46+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0990 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515377
(CHEMBL4524299)Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)c2cc1C(N)=O |r| Show InChI InChI=1S/C48H59N7O11S/c1-29-42(67-28-52-29)31-10-8-30(9-11-31)24-50-45(60)38-21-34(56)26-55(38)47(61)43(48(2,3)4)54-41(58)14-16-64-18-20-65-19-17-63-15-6-7-32-25-51-46(66-27-33-12-13-40(57)53-33)36-23-39(62-5)37(44(49)59)22-35(32)36/h8-11,22-23,25,28,33-34,38,43,56H,12-21,24,26-27H2,1-5H3,(H2,49,59)(H,50,60)(H,53,57)(H,54,58)/t33-,34+,38-,43+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238434
(CHEMBL4098952)Show SMILES O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H20N10O/c34-23(32-13-11-31(12-14-32)20-9-10-24-15-25-20)16-5-7-17(8-6-16)26-21-22-28-29-30-33(22)19-4-2-1-3-18(19)27-21/h1-10,15H,11-14H2,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557896
(CHEMBL4786379)Show SMILES Cc1cccc2n(Cc3cccc(Cl)c3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:24.28,wD:21.21,(2.22,-29.02,;2.22,-30.56,;.89,-31.33,;.89,-32.87,;2.22,-33.64,;3.56,-32.88,;4.9,-33.64,;4.91,-35.18,;3.58,-35.96,;2.24,-35.19,;.91,-35.96,;.92,-37.5,;2.26,-38.27,;2.27,-39.81,;3.59,-37.49,;4.93,-38.25,;6.27,-39.01,;6.25,-32.87,;7.58,-33.63,;6.24,-31.31,;7.57,-30.54,;8.91,-31.3,;8.91,-32.85,;10.23,-33.61,;11.57,-32.84,;11.57,-31.3,;10.23,-30.53,;12.9,-33.62,;12.9,-35.16,;14.24,-32.85,;15.57,-33.62,;15.56,-35.16,;16.9,-35.93,;18.23,-35.16,;18.23,-33.61,;16.9,-32.85,;4.89,-30.53,;4.89,-28.99,;3.56,-31.32,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557895
(CHEMBL4747523)Show SMILES Cc1cccc(Cn2c3cccc(C)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:22.26,wD:19.19,(51.99,-26.08,;51.98,-24.54,;50.63,-23.77,;50.63,-22.23,;51.96,-21.46,;53.29,-22.23,;54.62,-21.46,;54.62,-19.92,;53.28,-19.15,;51.94,-19.92,;50.6,-19.14,;50.61,-17.6,;51.93,-16.83,;51.93,-15.29,;53.27,-17.59,;54.61,-16.81,;54.6,-15.26,;55.96,-17.58,;57.29,-16.81,;58.62,-17.57,;58.62,-19.12,;59.95,-19.89,;61.28,-19.12,;61.28,-17.58,;59.95,-16.8,;62.62,-19.89,;62.62,-21.43,;63.95,-19.12,;65.28,-19.89,;65.28,-21.43,;66.61,-22.2,;67.95,-21.43,;67.94,-19.88,;66.61,-19.12,;55.96,-19.14,;57.3,-19.91,;53.3,-23.76,;54.65,-24.53,;55.98,-25.29,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557880
(CHEMBL4794878)Show SMILES FC(F)(F)c1cccc(Cn2c3ccccc3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:24.28,wD:21.21,(48.5,-12.23,;49.91,-11.53,;51.49,-11.66,;49.75,-12.97,;49.9,-9.99,;48.55,-9.22,;48.55,-7.68,;49.88,-6.91,;51.21,-7.68,;52.54,-6.9,;52.54,-5.36,;51.2,-4.6,;49.86,-5.36,;48.52,-4.59,;48.53,-3.05,;49.86,-2.28,;51.19,-3.04,;52.53,-2.25,;52.52,-.71,;53.88,-3.03,;55.21,-2.26,;56.55,-3.02,;56.54,-4.57,;57.87,-5.33,;59.2,-4.57,;59.2,-3.02,;57.87,-2.25,;60.54,-5.34,;60.54,-6.88,;61.87,-4.57,;63.21,-5.34,;63.2,-6.88,;64.53,-7.65,;65.87,-6.88,;65.86,-5.33,;64.53,-4.57,;53.88,-4.59,;55.22,-5.35,;51.22,-9.21,;52.57,-9.97,;53.91,-10.73,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515374
(CHEMBL4536517)Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O |r| Show InChI InChI=1S/C16H16BrN3O4/c1-23-13-5-10-9(4-11(13)15(18)22)12(17)6-19-16(10)24-7-8-2-3-14(21)20-8/h4-6,8H,2-3,7H2,1H3,(H2,18,22)(H,20,21)/t8-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557894
(CHEMBL4759993)Show SMILES Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3cnn(C)c3)c(=O)c12 |r,wU:27.31,wD:24.24,(27.54,-13.77,;27.54,-15.31,;26.21,-16.08,;26.21,-17.63,;27.54,-18.4,;28.88,-17.63,;30.23,-18.4,;30.23,-19.94,;28.9,-20.71,;27.56,-19.94,;26.23,-20.71,;26.24,-22.25,;27.58,-23.02,;28.91,-22.24,;30.25,-23.01,;31.59,-23.77,;27.59,-24.56,;26.18,-25.26,;29.18,-24.69,;27.43,-26.01,;31.57,-17.62,;32.91,-18.39,;31.56,-16.06,;32.89,-15.29,;34.23,-16.06,;34.23,-17.6,;35.55,-18.37,;36.89,-17.6,;36.89,-16.06,;35.55,-15.28,;38.22,-18.37,;38.22,-19.91,;39.56,-17.6,;40.89,-18.37,;42.3,-17.74,;43.33,-18.88,;42.56,-20.22,;43.18,-21.62,;41.05,-19.89,;30.21,-15.29,;30.21,-13.74,;28.88,-16.08,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557892
(CHEMBL4757303)Show SMILES Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccnnc3)c(=O)c12 |r,wU:27.31,wD:24.24,(49.57,-1.24,;49.58,-2.78,;48.25,-3.55,;48.25,-5.1,;49.58,-5.87,;50.92,-5.1,;52.26,-5.87,;52.27,-7.41,;50.93,-8.18,;49.6,-7.41,;48.27,-8.19,;48.27,-9.73,;49.62,-10.49,;50.94,-9.72,;52.29,-10.48,;53.63,-11.24,;49.63,-12.03,;48.22,-12.73,;51.22,-12.17,;49.47,-13.48,;53.61,-5.09,;54.94,-5.86,;53.6,-3.54,;54.93,-2.76,;56.27,-3.53,;56.26,-5.07,;57.59,-5.84,;58.93,-5.07,;58.93,-3.53,;57.59,-2.76,;60.26,-5.84,;60.26,-7.38,;61.59,-5.07,;62.93,-5.84,;64.25,-5.07,;65.59,-5.84,;65.59,-7.38,;64.25,-8.15,;62.92,-7.38,;52.25,-2.76,;52.24,-1.21,;50.91,-3.55,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515376
(CHEMBL4445579)Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)c2cc1C(N)=O |r| Show InChI InChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238419
(CHEMBL4060134)Show SMILES Cn1cnc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H22N10O2/c1-31-14-19(25-15-31)24(36)33-12-10-32(11-13-33)23(35)16-6-8-17(9-7-16)26-21-22-28-29-30-34(22)20-5-3-2-4-18(20)27-21/h2-9,14-15H,10-13H2,1H3,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557888
(CHEMBL4758600)Show SMILES Cc1cccc2n(Cc3ccccc3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:23.27,wD:20.20,(28.1,-43.61,;28.1,-45.15,;26.78,-45.92,;26.77,-47.46,;28.11,-48.23,;29.45,-47.47,;30.79,-48.23,;30.79,-49.77,;29.46,-50.55,;28.13,-49.78,;26.8,-50.55,;26.8,-52.09,;28.15,-52.86,;29.47,-52.08,;30.82,-52.84,;32.15,-53.61,;32.13,-47.46,;33.47,-48.22,;32.13,-45.9,;33.46,-45.13,;34.79,-45.89,;34.79,-47.44,;36.12,-48.2,;37.45,-47.44,;37.45,-45.89,;36.12,-45.12,;38.79,-48.21,;38.79,-49.75,;40.12,-47.44,;41.45,-48.21,;41.45,-49.75,;42.78,-50.52,;44.12,-49.75,;44.11,-48.2,;42.78,-47.44,;30.78,-45.12,;30.77,-43.58,;29.44,-45.91,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557884
(CHEMBL4759701)Show SMILES Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:27.31,wD:24.24,(4.19,-28.22,;4.2,-29.76,;2.87,-30.54,;2.87,-32.08,;4.2,-32.85,;5.54,-32.08,;6.88,-32.85,;6.88,-34.39,;5.55,-35.16,;4.22,-34.39,;2.89,-35.17,;2.89,-36.71,;4.24,-37.47,;5.56,-36.7,;6.91,-37.46,;8.25,-38.22,;4.25,-39.01,;2.84,-39.71,;5.83,-39.15,;4.09,-40.46,;8.22,-32.07,;9.56,-32.84,;8.22,-30.52,;9.55,-29.74,;10.89,-30.51,;10.88,-32.05,;12.21,-32.82,;13.55,-32.05,;13.54,-30.51,;12.21,-29.74,;14.88,-32.82,;14.88,-34.36,;16.21,-32.05,;17.55,-32.82,;17.54,-34.36,;18.87,-35.13,;20.21,-34.37,;20.2,-32.82,;18.87,-32.05,;6.87,-29.74,;6.86,-28.19,;5.53,-30.53,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557885
(CHEMBL4788947)Show SMILES Cc1c(F)ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:28.32,wD:25.25,(27.49,-28.12,;27.49,-29.66,;26.16,-30.43,;24.83,-29.65,;26.16,-31.97,;27.49,-32.74,;28.83,-31.97,;30.17,-32.74,;30.18,-34.28,;28.85,-35.06,;27.51,-34.28,;26.18,-35.06,;26.19,-36.6,;27.53,-37.36,;28.86,-36.59,;30.2,-37.35,;31.54,-38.11,;27.54,-38.9,;26.13,-39.6,;29.13,-39.04,;27.38,-40.35,;31.52,-31.96,;32.85,-32.73,;31.51,-30.41,;32.84,-29.63,;34.18,-30.4,;34.18,-31.94,;35.5,-32.71,;36.84,-31.94,;36.84,-30.4,;35.5,-29.63,;38.17,-32.71,;38.17,-34.25,;39.51,-31.94,;40.84,-32.72,;40.83,-34.25,;42.17,-35.03,;43.5,-34.26,;43.5,-32.71,;42.16,-31.94,;30.16,-29.63,;30.16,-28.09,;28.83,-30.42,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557882
(CHEMBL4754447)Show SMILES FC(F)(F)c1cccc(Cn2c3cccc(Cl)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:25.29,wD:22.22,(24.7,-26.2,;26.11,-25.5,;27.7,-25.64,;25.95,-26.95,;26.1,-23.96,;24.75,-23.2,;24.75,-21.66,;26.08,-20.88,;27.41,-21.65,;28.75,-20.88,;28.74,-19.34,;27.4,-18.57,;26.06,-19.34,;24.73,-18.57,;24.73,-17.02,;26.06,-16.25,;26.06,-14.72,;27.39,-17.02,;28.73,-16.23,;28.72,-14.68,;30.08,-17.01,;31.41,-16.23,;32.75,-17,;32.74,-18.54,;34.07,-19.31,;35.41,-18.54,;35.41,-17,;34.07,-16.23,;36.74,-19.31,;36.74,-20.85,;38.07,-18.54,;39.41,-19.31,;39.4,-20.85,;40.73,-21.62,;42.07,-20.85,;42.07,-19.31,;40.73,-18.54,;30.09,-18.56,;31.42,-19.33,;27.42,-23.19,;28.77,-23.95,;30.11,-24.71,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238417
(CHEMBL4094551)Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1c[nH]cn1 Show InChI InChI=1S/C23H20N10O2/c34-22(31-9-11-32(12-10-31)23(35)18-13-24-14-25-18)15-5-7-16(8-6-15)26-20-21-28-29-30-33(21)19-4-2-1-3-17(19)27-20/h1-8,13-14H,9-12H2,(H,24,25)(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557881
(CHEMBL4799048)Show SMILES Fc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:27.31,wD:24.24,(3.85,-14.07,;3.85,-15.61,;2.52,-16.38,;2.52,-17.92,;3.85,-18.69,;5.19,-17.93,;6.53,-18.7,;6.53,-20.24,;5.2,-21.01,;3.87,-20.24,;2.54,-21.01,;2.54,-22.55,;3.89,-23.32,;5.21,-22.54,;6.56,-23.3,;7.9,-24.07,;3.9,-24.86,;2.49,-25.56,;5.48,-24.99,;3.74,-26.3,;7.87,-17.92,;9.21,-18.69,;7.87,-16.36,;9.2,-15.59,;10.54,-16.35,;10.53,-17.9,;11.86,-18.66,;13.2,-17.9,;13.19,-16.35,;11.86,-15.58,;14.53,-18.67,;14.53,-20.21,;15.86,-17.9,;17.2,-18.67,;17.19,-20.21,;18.52,-20.98,;19.86,-20.21,;19.85,-18.66,;18.52,-17.9,;6.52,-15.59,;6.51,-14.04,;5.18,-16.37,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557879
(CHEMBL4791639)Show SMILES O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3ccccc3c2=O)CC1 |r,wU:9.9,wD:12.13,(37.04,-7.34,;37.04,-5.8,;38.38,-5.03,;39.71,-5.81,;39.71,-7.34,;41.04,-8.11,;42.37,-7.35,;42.37,-5.8,;41.04,-5.03,;35.71,-5.03,;34.38,-5.8,;33.05,-5.03,;33.05,-3.49,;31.72,-2.72,;30.38,-3.5,;30.39,-5.05,;31.73,-5.82,;29.05,-5.83,;29.05,-7.37,;27.72,-8.14,;26.39,-7.37,;25.05,-8.15,;25.06,-9.69,;26.4,-10.45,;27.73,-9.68,;29.07,-10.44,;30.41,-11.2,;27.7,-5.06,;26.37,-5.83,;25.03,-5.06,;25.03,-3.52,;26.36,-2.74,;27.7,-3.51,;29.03,-2.72,;29.03,-1.17,;34.37,-2.72,;35.71,-3.49,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557893
(CHEMBL4763370)Show SMILES Cc1ccc(NC(=O)[C@H]2CC[C@H](Cn3c(=O)n(Cc4cccc(c4C#N)C(F)(F)F)c4cccc(C)c4c3=O)CC2)cn1 |r,wU:8.7,wD:11.11,(22.02,-20.64,;20.69,-19.87,;20.69,-18.32,;19.35,-17.56,;18.03,-18.33,;16.7,-17.56,;15.36,-18.32,;15.36,-19.86,;14.03,-17.55,;12.69,-18.32,;11.36,-17.56,;11.37,-16.01,;10.03,-15.25,;8.7,-16.02,;8.71,-17.57,;10.04,-18.34,;7.36,-18.35,;7.37,-19.89,;6.03,-20.67,;4.7,-19.9,;3.37,-20.67,;3.37,-22.21,;4.72,-22.98,;6.04,-22.2,;7.39,-22.96,;8.73,-23.72,;4.73,-24.52,;3.32,-25.22,;6.32,-24.65,;4.57,-25.96,;6.02,-17.59,;4.68,-18.35,;3.35,-17.58,;3.35,-16.04,;4.68,-15.27,;4.67,-13.73,;6.01,-16.03,;7.35,-15.24,;7.34,-13.7,;12.69,-15.24,;14.03,-16.01,;18.02,-19.87,;19.35,-20.64,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557897
(CHEMBL4761298)Show SMILES Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:27.31,wD:24.24,(38.6,-28.72,;38.6,-30.26,;37.27,-31.03,;37.27,-32.58,;38.61,-33.35,;39.94,-32.58,;41.29,-33.35,;41.29,-34.89,;39.96,-35.66,;38.63,-34.89,;37.3,-35.66,;37.3,-37.2,;38.64,-37.97,;39.97,-37.19,;41.31,-37.96,;42.65,-38.72,;38.65,-39.51,;37.25,-40.21,;40.24,-39.64,;38.49,-40.96,;42.63,-32.57,;43.97,-33.34,;42.62,-31.01,;43.96,-30.24,;45.29,-31.01,;45.29,-32.55,;46.62,-33.32,;47.95,-32.55,;47.95,-31.01,;46.61,-30.23,;49.28,-33.32,;50.62,-32.55,;49.28,-34.86,;41.27,-30.24,;41.27,-28.69,;39.94,-31.02,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557883
(CHEMBL4798387)Show SMILES COc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:28.32,wD:25.25,(50.15,-14.41,;51.48,-15.19,;51.48,-16.72,;50.15,-17.49,;50.15,-19.04,;51.49,-19.81,;52.83,-19.04,;54.17,-19.81,;54.17,-21.35,;52.84,-22.12,;51.51,-21.35,;50.18,-22.12,;50.18,-23.66,;51.52,-24.43,;52.85,-23.65,;54.19,-24.42,;55.53,-25.18,;51.54,-25.97,;50.13,-26.67,;53.12,-26.1,;51.37,-27.42,;55.51,-19.03,;56.85,-19.8,;55.51,-17.47,;56.84,-16.7,;58.17,-17.47,;58.17,-19.01,;59.5,-19.78,;60.83,-19.01,;60.83,-17.47,;59.49,-16.69,;62.17,-19.78,;62.17,-21.32,;63.5,-19.01,;64.83,-19.78,;64.83,-21.32,;66.16,-22.09,;67.49,-21.32,;67.49,-19.77,;66.16,-19.01,;54.15,-16.7,;54.15,-15.15,;52.82,-17.48,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50495332
(CHEMBL3109648)Show SMILES Cc1c(F)ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:28.32,wD:25.25,(15.29,-18.93,;15.3,-20.47,;13.97,-21.24,;12.63,-20.47,;13.96,-22.79,;15.3,-23.56,;16.63,-22.78,;17.96,-23.55,;17.95,-25.09,;16.62,-25.86,;15.29,-25.08,;13.96,-25.85,;13.95,-27.39,;15.29,-28.16,;16.62,-27.4,;17.95,-28.15,;19.29,-28.93,;15.29,-29.7,;13.96,-30.48,;16.63,-30.48,;15.28,-31.24,;19.3,-22.79,;20.64,-23.56,;19.3,-21.24,;20.64,-20.47,;21.98,-21.25,;21.96,-22.79,;23.29,-23.55,;24.62,-22.8,;24.63,-21.26,;23.3,-20.47,;25.95,-23.57,;25.95,-25.12,;27.29,-22.82,;17.96,-20.46,;17.96,-18.92,;16.63,-21.24,)| Show InChI InChI=1S/C26H23F4N3O4/c1-14-20(27)9-10-21-22(14)23(34)33(12-15-5-7-16(8-6-15)24(35)36)25(37)32(21)13-17-3-2-4-19(18(17)11-31)26(28,29)30/h2-4,9-10,15-16H,5-8,12-13H2,1H3,(H,35,36)/t15-,16- | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557886
(CHEMBL4786460)Show SMILES Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c2c1C |r,wU:26.30,wD:23.23,(48.53,-30.7,;49.87,-31.47,;49.87,-33.01,;51.2,-33.78,;52.54,-33.02,;53.88,-33.78,;53.88,-35.32,;52.55,-36.1,;51.22,-35.33,;49.89,-36.1,;49.89,-37.64,;51.24,-38.41,;52.56,-37.63,;53.91,-38.39,;55.25,-39.16,;51.25,-39.95,;49.84,-40.65,;52.83,-40.08,;51.09,-41.39,;55.23,-33.01,;56.56,-33.77,;55.22,-31.45,;56.55,-30.68,;57.89,-31.44,;57.88,-32.99,;59.21,-33.75,;60.55,-32.99,;60.54,-31.44,;59.21,-30.67,;61.88,-33.76,;61.88,-35.3,;63.21,-32.99,;64.55,-33.76,;64.54,-35.3,;65.87,-36.07,;67.21,-35.3,;67.2,-33.75,;65.87,-32.99,;53.87,-30.67,;53.86,-29.13,;52.53,-31.46,;51.2,-30.7,;51.19,-29.16,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238434
(CHEMBL4098952)Show SMILES O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H20N10O/c34-23(32-13-11-31(12-14-32)20-9-10-24-15-25-20)16-5-7-17(8-6-16)26-21-22-28-29-30-33(22)19-4-2-1-3-18(19)27-21/h1-10,15H,11-14H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced... |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238433
(CHEMBL4080918)Show SMILES O=C(N1CCN(CC1)c1ccncc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H21N9O/c34-24(32-15-13-31(14-16-32)19-9-11-25-12-10-19)17-5-7-18(8-6-17)26-22-23-28-29-30-33(23)21-4-2-1-3-20(21)27-22/h1-12H,13-16H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238449
(CHEMBL4089774)Show InChI InChI=1S/C18H15N7O2/c26-16-11-27-10-9-24(16)13-7-5-12(6-8-13)19-17-18-21-22-23-25(18)15-4-2-1-3-14(15)20-17/h1-8H,9-11H2,(H,19,20) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50495334
(CHEMBL3109647)Show SMILES OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3ccccc3c2=O)CC1 |r,wU:3.2,wD:6.6,(28.1,-25.27,;28.1,-23.73,;29.44,-22.98,;26.77,-22.95,;25.43,-23.71,;24.11,-22.94,;24.12,-21.4,;22.79,-20.63,;21.46,-21.4,;21.46,-22.94,;22.79,-23.71,;20.12,-23.71,;20.11,-25.25,;18.78,-26.02,;17.45,-25.24,;16.11,-26.01,;16.11,-27.55,;17.45,-28.31,;18.78,-27.55,;20.11,-28.31,;21.45,-29.08,;17.45,-29.85,;18.79,-30.63,;16.12,-30.63,;17.44,-31.39,;18.79,-22.94,;17.45,-23.71,;16.12,-22.94,;16.12,-21.4,;17.45,-20.63,;18.79,-21.39,;20.12,-20.62,;20.12,-19.08,;25.45,-20.63,;26.78,-21.41,)| Show InChI InChI=1S/C25H22F3N3O4/c26-25(27,28)20-6-3-4-17(19(20)12-29)14-30-21-7-2-1-5-18(21)22(32)31(24(30)35)13-15-8-10-16(11-9-15)23(33)34/h1-7,15-16H,8-11,13-14H2,(H,33,34)/t15-,16- | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238448
(CHEMBL4083872)Show InChI InChI=1S/C18H15N7O/c26-16-6-3-11-24(16)13-9-7-12(8-10-13)19-17-18-21-22-23-25(18)15-5-2-1-4-14(15)20-17/h1-2,4-5,7-10H,3,6,11H2,(H,19,20) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238418
(CHEMBL4096094)Show SMILES Cn1ccc(n1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H22N10O2/c1-31-11-10-19(28-31)24(36)33-14-12-32(13-15-33)23(35)16-6-8-17(9-7-16)25-21-22-27-29-30-34(22)20-5-3-2-4-18(20)26-21/h2-11H,12-15H2,1H3,(H,25,26) | PDB
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238416
(CHEMBL4087470)Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27) | PDB
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557898
(CHEMBL4749857)Show SMILES COc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:28.32,wD:25.25,(55.37,-28.24,;56.7,-29.01,;56.71,-30.55,;55.38,-31.32,;55.38,-32.86,;56.71,-33.63,;58.05,-32.87,;59.39,-33.63,;59.4,-35.17,;58.07,-35.95,;56.73,-35.18,;55.4,-35.95,;55.41,-37.49,;56.75,-38.26,;58.07,-37.48,;59.42,-38.24,;60.76,-39,;56.76,-39.79,;55.35,-40.49,;58.35,-39.93,;56.6,-41.24,;60.74,-32.86,;62.07,-33.62,;60.73,-31.3,;62.06,-30.53,;63.4,-31.29,;63.39,-32.84,;64.72,-33.6,;66.06,-32.84,;66.05,-31.29,;64.72,-30.52,;67.39,-33.61,;68.72,-32.84,;67.39,-35.15,;59.38,-30.52,;59.37,-28.98,;58.04,-31.31,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238447
(CHEMBL4101869)Show InChI InChI=1S/C17H15N7O/c1-11(25)23(2)13-9-7-12(8-10-13)18-16-17-20-21-22-24(17)15-6-4-3-5-14(15)19-16/h3-10H,1-2H3,(H,18,19) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity against calf intestine adenosine deaminase enzyme |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238437
(CHEMBL4068794)Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1cc[nH]n1 Show InChI InChI=1S/C23H20N10O2/c34-22(31-11-13-32(14-12-31)23(35)18-9-10-24-27-18)15-5-7-16(8-6-15)25-20-21-28-29-30-33(21)19-4-2-1-3-17(19)26-20/h1-10H,11-14H2,(H,24,27)(H,25,26) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557900
(CHEMBL4781804)Show SMILES OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3cccc(Cl)c3c2=O)CC1 |r,wU:3.2,wD:6.6,(31.87,-47.93,;30.54,-48.7,;30.54,-50.24,;29.21,-47.93,;27.87,-48.7,;26.54,-47.93,;26.55,-46.39,;25.21,-45.62,;23.88,-46.4,;23.89,-47.95,;25.22,-48.72,;22.54,-48.73,;22.55,-50.27,;21.22,-51.04,;19.88,-50.27,;18.55,-51.05,;18.56,-52.59,;19.9,-53.35,;21.23,-52.58,;22.57,-53.34,;23.91,-54.1,;19.91,-54.89,;18.5,-55.59,;21.5,-55.03,;19.75,-56.34,;21.2,-47.96,;19.86,-48.73,;18.53,-47.96,;18.53,-46.42,;19.86,-45.65,;19.86,-44.11,;21.2,-46.41,;22.53,-45.62,;22.53,-44.08,;27.87,-45.62,;29.21,-46.39,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557901
(CHEMBL4761086)Show SMILES Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c2c1C |r,wU:26.30,wD:23.23,(51.3,-45.79,;52.63,-46.56,;52.63,-48.1,;53.96,-48.87,;55.3,-48.11,;56.64,-48.88,;56.65,-50.41,;55.32,-51.19,;53.98,-50.42,;52.65,-51.19,;52.66,-52.73,;54,-53.5,;55.33,-52.72,;56.67,-53.48,;58.01,-54.25,;54.01,-55.04,;52.6,-55.74,;55.6,-55.17,;53.85,-56.48,;57.99,-48.1,;59.32,-48.86,;57.98,-46.54,;59.31,-45.77,;60.65,-46.53,;60.64,-48.08,;61.97,-48.84,;63.31,-48.08,;63.31,-46.53,;61.97,-45.76,;64.64,-48.85,;65.97,-48.08,;64.64,-50.39,;56.63,-45.77,;56.62,-44.22,;55.29,-46.55,;53.96,-45.79,;53.95,-44.25,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238422
(CHEMBL4098529)Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C21H20N8O2/c1-14(30)27-10-12-28(13-11-27)21(31)15-6-8-16(9-7-15)22-19-20-24-25-26-29(20)18-5-3-2-4-17(18)23-19/h2-9H,10-13H2,1H3,(H,22,23) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238436
(CHEMBL4079594)Show SMILES O=C(N1CCN(CC1)C(=O)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H20N10O2/c35-23(32-12-14-33(15-13-32)24(36)21-25-10-3-11-26-21)16-6-8-17(9-7-16)27-20-22-29-30-31-34(22)19-5-2-1-4-18(19)28-20/h1-11H,12-15H2,(H,27,28) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238416
(CHEMBL4087470)Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged TNKS1 (1091 to 1325 residues) (unknown origin) assessed as reduction in PARsylation of GST-tev-Axin2 preincubated for 30 min... |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238430
(CHEMBL4096495)Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H22N8O2/c32-22(15-5-6-15)29-11-13-30(14-12-29)23(33)16-7-9-17(10-8-16)24-20-21-26-27-28-31(21)19-4-2-1-3-18(19)25-20/h1-4,7-10,15H,5-6,11-14H2,(H,24,25) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238427
(CHEMBL4066552)Show SMILES COCCN(C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C19H19N7O2/c1-25(11-12-28-2)19(27)13-7-9-14(10-8-13)20-17-18-22-23-24-26(18)16-6-4-3-5-15(16)21-17/h3-10H,11-12H2,1-2H3,(H,20,21) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238446
(CHEMBL4073498)Show InChI InChI=1S/C16H13N7O/c1-10(24)17-11-6-8-12(9-7-11)18-15-16-20-21-22-23(16)14-5-3-2-4-13(14)19-15/h2-9H,1H3,(H,17,24)(H,18,19) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238416
(CHEMBL4087470)Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C23H20N10O/c34-22(31-12-14-32(15-13-31)23-24-10-3-11-25-23)16-6-8-17(9-7-16)26-20-21-28-29-30-33(21)19-5-2-1-4-18(19)27-20/h1-11H,12-15H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced... |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50557896
(CHEMBL4786379)Show SMILES Cc1cccc2n(Cc3cccc(Cl)c3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:24.28,wD:21.21,(2.22,-29.02,;2.22,-30.56,;.89,-31.33,;.89,-32.87,;2.22,-33.64,;3.56,-32.88,;4.9,-33.64,;4.91,-35.18,;3.58,-35.96,;2.24,-35.19,;.91,-35.96,;.92,-37.5,;2.26,-38.27,;2.27,-39.81,;3.59,-37.49,;4.93,-38.25,;6.27,-39.01,;6.25,-32.87,;7.58,-33.63,;6.24,-31.31,;7.57,-30.54,;8.91,-31.3,;8.91,-32.85,;10.23,-33.61,;11.57,-32.84,;11.57,-31.3,;10.23,-30.53,;12.9,-33.62,;12.9,-35.16,;14.24,-32.85,;15.57,-33.62,;15.56,-35.16,;16.9,-35.93,;18.23,-35.16,;18.23,-33.61,;16.9,-32.85,;4.89,-30.53,;4.89,-28.99,;3.56,-31.32,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50515373
(CHEMBL4582179)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCCCCCCCCCC#Cc1cnc(OC[C@@H]2CCC(=O)N2)c2cc(OC)c(cc12)C(N)=O |r| Show InChI InChI=1S/C56H76N8O8/c1-36(58-2)53(68)63-51(38-21-14-12-15-22-38)56(70)64-34-41(30-47(64)54(69)62-46-26-19-24-37-20-17-18-25-42(37)46)61-49(65)27-16-11-9-7-5-4-6-8-10-13-23-39-33-59-55(72-35-40-28-29-50(66)60-40)44-32-48(71-3)45(52(57)67)31-43(39)44/h17-18,20,25,31-33,36,38,40-41,46-47,51,58H,4-12,14-16,19,21-22,24,26-30,34-35H2,1-3H3,(H2,57,67)(H,60,66)(H,61,65)(H,62,69)(H,63,68)/t36-,40-,41-,46+,47-,51-/m0/s1 | PDB
MMDB
Reactome pathway
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GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay |
ACS Med Chem Lett 10: 1081-1085 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00219
BindingDB Entry DOI: 10.7270/Q2RF5ZCB |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50557887
(CHEMBL4762657)Show SMILES Cc1c(ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12)C(N)=O |r,wU:27.31,wD:24.24,(6.24,-43.47,;6.25,-45.01,;4.92,-45.78,;4.92,-47.32,;6.25,-48.09,;7.59,-47.33,;8.93,-48.1,;8.94,-49.64,;7.61,-50.41,;6.27,-49.64,;4.94,-50.41,;4.95,-51.95,;6.29,-52.72,;7.62,-51.94,;8.96,-52.7,;10.3,-53.47,;6.3,-54.26,;4.89,-54.96,;7.89,-54.39,;6.14,-55.7,;10.28,-47.32,;11.61,-48.09,;10.27,-45.76,;11.6,-44.99,;12.94,-45.75,;12.93,-47.3,;14.26,-48.06,;15.6,-47.3,;15.6,-45.75,;14.26,-44.98,;16.93,-48.07,;16.93,-49.61,;18.27,-47.3,;19.6,-48.07,;19.59,-49.61,;20.93,-50.38,;22.26,-49.61,;22.26,-48.06,;20.92,-47.3,;8.92,-44.99,;8.92,-43.44,;7.58,-45.77,;3.59,-45.01,;3.59,-43.47,;2.25,-45.78,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238421
(CHEMBL4088369)Show SMILES Cn1cncc1C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H22N10O2/c1-31-15-25-14-20(31)24(36)33-12-10-32(11-13-33)23(35)16-6-8-17(9-7-16)26-21-22-28-29-30-34(22)19-5-3-2-4-18(19)27-21/h2-9,14-15H,10-13H2,1H3,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238435
(CHEMBL4066095)Show SMILES O=C(C1CCOCC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C25H26N8O3/c34-24(31-11-13-32(14-12-31)25(35)18-9-15-36-16-10-18)17-5-7-19(8-6-17)26-22-23-28-29-30-33(23)21-4-2-1-3-20(21)27-22/h1-8,18H,9-16H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-1
(Homo sapiens (Human)) | BDBM50238414
(CHEMBL4079993)Show SMILES O=C(N1CCN(CC1)c1cccnc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 Show InChI InChI=1S/C24H21N9O/c34-24(32-14-12-31(13-15-32)19-4-3-11-25-16-19)17-7-9-18(10-8-17)26-22-23-28-29-30-33(23)21-6-2-1-5-20(21)27-22/h1-11,16H,12-15H2,(H,26,27) | PDB
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A GlaxoSmithKline Company
Curated by ChEMBL
| Assay Description
Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay |
J Med Chem 60: 5455-5471 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00137
BindingDB Entry DOI: 10.7270/Q2X350RS |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50557895
(CHEMBL4747523)Show SMILES Cc1cccc(Cn2c3cccc(C)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:22.26,wD:19.19,(51.99,-26.08,;51.98,-24.54,;50.63,-23.77,;50.63,-22.23,;51.96,-21.46,;53.29,-22.23,;54.62,-21.46,;54.62,-19.92,;53.28,-19.15,;51.94,-19.92,;50.6,-19.14,;50.61,-17.6,;51.93,-16.83,;51.93,-15.29,;53.27,-17.59,;54.61,-16.81,;54.6,-15.26,;55.96,-17.58,;57.29,-16.81,;58.62,-17.57,;58.62,-19.12,;59.95,-19.89,;61.28,-19.12,;61.28,-17.58,;59.95,-16.8,;62.62,-19.89,;62.62,-21.43,;63.95,-19.12,;65.28,-19.89,;65.28,-21.43,;66.61,-22.2,;67.95,-21.43,;67.94,-19.88,;66.61,-19.12,;55.96,-19.14,;57.3,-19.91,;53.3,-23.76,;54.65,-24.53,;55.98,-25.29,)| | PDB
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TBA
| Assay Description
Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00160
BindingDB Entry DOI: 10.7270/Q2W099KF |
More data for this
Ligand-Target Pair | |
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