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Compile Data Set for Download or QSAR

Found 126 hits with Last Name = 'hopf' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238434
PNG
(CHEMBL4098952)
Show SMILES O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 2n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238419
PNG
(CHEMBL4060134)
Show SMILES Cn1cnc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 2.5n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238417
PNG
(CHEMBL4094551)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1c[nH]cn1
PDB

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n/an/a 4n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238433
PNG
(CHEMBL4080918)
Show SMILES O=C(N1CCN(CC1)c1ccncc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 6.30n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238434
PNG
(CHEMBL4098952)
Show SMILES O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 6.30n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238448
PNG
(CHEMBL4083872)
Show SMILES O=C1CCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 7.90n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238449
PNG
(CHEMBL4089774)
Show SMILES O=C1COCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 7.90n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238416
PNG
(CHEMBL4087470)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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n/an/a 7.90n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238418
PNG
(CHEMBL4096094)
Show SMILES Cn1ccc(n1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 7.90n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238437
PNG
(CHEMBL4068794)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1cc[nH]n1
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n/an/a 10n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238447
PNG
(CHEMBL4101869)
Show SMILES CN(C(C)=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 10n/an/an/an/an/an/a



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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238416
PNG
(CHEMBL4087470)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 16n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238436
PNG
(CHEMBL4079594)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 16n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238422
PNG
(CHEMBL4098529)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 16n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238430
PNG
(CHEMBL4096495)
Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 20n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238416
PNG
(CHEMBL4087470)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 20n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238446
PNG
(CHEMBL4073498)
Show SMILES CC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 20n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238427
PNG
(CHEMBL4066552)
Show SMILES COCCN(C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 20n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238435
PNG
(CHEMBL4066095)
Show SMILES O=C(C1CCOCC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 25n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238414
PNG
(CHEMBL4079993)
Show SMILES O=C(N1CCN(CC1)c1cccnc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 25n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50427989
PNG
(CHEMBL2325503)
Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)|
Show InChI InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
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n/an/a 25n/an/an/an/an/an/a



Oslo University Hospital

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay


J Med Chem 56: 3012-23 (2013)


Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238421
PNG
(CHEMBL4088369)
Show SMILES Cn1cncc1C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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n/an/a 25n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238419
PNG
(CHEMBL4060134)
Show SMILES Cn1cnc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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n/an/a 32n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238432
PNG
(CHEMBL4104232)
Show SMILES O=C(N1CCN(CC1)c1ccccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 32n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238431
PNG
(CHEMBL4069265)
Show SMILES O=C(N1CCN(CC1)C1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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n/an/a 32n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238419
PNG
(CHEMBL4060134)
Show SMILES Cn1cnc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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n/an/a 32n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50427992
PNG
(CHEMBL2325500)
Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(SCc2nnc(o2)-c2ccc(Cl)cc2)n1-c1ccccc1Cl |(68.61,-24.56,;67.46,-23.53,;67.06,-22.04,;68.55,-22.43,;66,-24.01,;64.84,-22.98,;63.38,-23.46,;63.07,-24.96,;64.21,-25.99,;65.67,-25.52,;61.61,-25.43,;61.13,-26.9,;59.59,-26.9,;59.12,-25.43,;57.65,-24.96,;56.51,-25.99,;55.04,-25.51,;54.57,-24.04,;53.03,-24.04,;52.55,-25.51,;53.8,-26.41,;51.09,-25.99,;49.94,-24.95,;48.48,-25.43,;48.17,-26.94,;46.7,-27.41,;49.31,-27.97,;50.77,-27.49,;60.36,-24.53,;60.37,-22.99,;61.7,-22.22,;61.7,-20.67,;60.36,-19.9,;59.03,-20.67,;59.03,-22.22,;57.7,-22.99,)|
Show InChI InChI=1S/C23H16Cl2N6O3S2/c1-36(32,33)16-10-11-18(26-12-16)21-28-30-23(31(21)19-5-3-2-4-17(19)25)35-13-20-27-29-22(34-20)14-6-8-15(24)9-7-14/h2-12H,13H2,1H3
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n/an/a 43n/an/an/an/an/an/a



Oslo University Hospital

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay


J Med Chem 56: 3012-23 (2013)


Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50427989
PNG
(CHEMBL2325503)
Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)|
Show InChI InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
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n/an/a 46n/an/an/an/an/an/a



Oslo University Hospital

Curated by ChEMBL


Assay Description
Inhibition of TNSK1 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay


J Med Chem 56: 3012-23 (2013)


Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238424
PNG
(CHEMBL4077695)
Show SMILES O=C(N1CCNCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 50n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 50n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50427995
PNG
(CHEMBL2325497)
Show SMILES Clc1ccccc1-n1c(SCc2nnc(o2)-c2ccc(cc2)C#N)nnc1-c1ccncc1 |(73,-11.83,;74.34,-11.06,;74.34,-9.51,;75.67,-8.74,;77,-9.51,;77.01,-11.06,;75.67,-11.83,;75.67,-13.37,;74.42,-14.27,;72.96,-13.8,;71.81,-14.83,;70.35,-14.35,;69.87,-12.88,;68.33,-12.88,;67.86,-14.35,;69.1,-15.25,;66.39,-14.83,;65.25,-13.79,;63.79,-14.27,;63.47,-15.78,;64.61,-16.81,;66.07,-16.33,;62.01,-16.25,;60.55,-16.73,;74.9,-15.74,;76.44,-15.74,;76.91,-14.27,;78.37,-13.8,;79.52,-14.83,;80.98,-14.35,;81.3,-12.85,;80.15,-11.81,;78.69,-12.29,)|
Show InChI InChI=1S/C23H14ClN7OS/c24-18-3-1-2-4-19(18)31-21(16-9-11-26-12-10-16)28-30-23(31)33-14-20-27-29-22(32-20)17-7-5-15(13-25)6-8-17/h1-12H,14H2
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n/an/a 51n/an/an/an/an/an/a



Oslo University Hospital

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay


J Med Chem 56: 3012-23 (2013)


Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50427990
PNG
(CHEMBL2325502)
Show SMILES COc1cc(ccn1)-c1nnc(\C=C\c2nnc(-c3ccc(cn3)S(C)(=O)=O)n2-c2ccccc2Cl)o1 |(21.12,-33.39,;20.81,-34.9,;21.95,-35.93,;23.41,-35.45,;24.55,-36.49,;24.24,-37.99,;22.78,-38.47,;21.64,-37.43,;26.02,-36,;26.5,-34.54,;28.04,-34.54,;28.51,-36.01,;29.97,-36.49,;31.12,-35.46,;32.58,-35.93,;33.06,-37.4,;34.6,-37.4,;35.08,-35.93,;36.53,-35.45,;36.85,-33.95,;38.31,-33.47,;39.46,-34.51,;39.14,-36.01,;37.68,-36.49,;40.93,-34.03,;41.25,-32.52,;42.41,-34.42,;41.33,-35.51,;33.83,-35.03,;33.83,-33.49,;35.17,-32.72,;35.16,-31.17,;33.83,-30.4,;32.5,-31.17,;32.5,-32.72,;31.16,-33.49,;27.27,-36.91,)|
Show InChI InChI=1S/C24H18ClN7O4S/c1-35-22-13-15(11-12-26-22)24-31-29-21(36-24)10-9-20-28-30-23(32(20)19-6-4-3-5-17(19)25)18-8-7-16(14-27-18)37(2,33)34/h3-14H,1-2H3/b10-9+
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n/an/a 54n/an/an/an/an/an/a



Oslo University Hospital

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay


J Med Chem 56: 3012-23 (2013)


Article DOI: 10.1021/jm4000566
BindingDB Entry DOI: 10.7270/Q2Z60QC0
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238413
PNG
(CHEMBL4075167)
Show SMILES O=C(N1CCCCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 63n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238414
PNG
(CHEMBL4079993)
Show SMILES O=C(N1CCN(CC1)c1cccnc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 63n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238445
PNG
(CHEMBL1516121)
Show SMILES CN(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 63n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238427
PNG
(CHEMBL4066552)
Show SMILES COCCN(C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 79n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238447
PNG
(CHEMBL4101869)
Show SMILES CN(C(C)=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 79n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238448
PNG
(CHEMBL4083872)
Show SMILES O=C1CCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 100n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238432
PNG
(CHEMBL4104232)
Show SMILES O=C(N1CCN(CC1)c1ccccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 100n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238418
PNG
(CHEMBL4096094)
Show SMILES Cn1ccc(n1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 100n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)


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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238449
PNG
(CHEMBL4089774)
Show SMILES O=C1COCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 100n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238425
PNG
(CHEMBL4064332)
Show SMILES CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 126n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238440
PNG
(CHEMBL1503900)
Show SMILES Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 126n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238437
PNG
(CHEMBL4068794)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1cc[nH]n1
PDB

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n/an/a 126n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238422
PNG
(CHEMBL4098529)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 126n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238433
PNG
(CHEMBL4080918)
Show SMILES O=C(N1CCN(CC1)c1ccncc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 126n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 158n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238442
PNG
(CHEMBL4078510)
Show SMILES N#Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 158n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238435
PNG
(CHEMBL4066095)
Show SMILES O=C(C1CCOCC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 200n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50238426
PNG
(CHEMBL4068660)
Show SMILES COCCNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
PDB

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n/an/a 200n/an/an/an/an/an/a



A GlaxoSmithKline Company

Curated by ChEMBL




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
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