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10 similar compounds to monomer 50238419

Compile data set for download or QSAR
Wt: 392.8
BDBM50238420
Purchase
Wt: 423.8
BDBM50309666
Wt: 482.4
BDBM50238418
Wt: 393.3
BDBM50238429
Wt: 452.4
BDBM50238434
Wt: 375.3
BDBM50238423
Wt: 374.3
BDBM50238424
Wt: 375.3
BDBM50238428
Wt: 458.5
BDBM50238431
Wt: 333.3
BDBM50238388

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50238420,50309666,50238418,50238429,50238434,50238423,50238424,50238428,50238431,50238388   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238388
PNG
(CHEMBL4079360)
Show SMILES COc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C18H15N5O2/c1-25-14-9-7-12(8-10-14)15-11-22-17(16(19)20-15)21-23(18(22)24)13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)
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7.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50238388
PNG
(CHEMBL4079360)
Show SMILES COc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C18H15N5O2/c1-25-14-9-7-12(8-10-14)15-11-22-17(16(19)20-15)21-23(18(22)24)13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)
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>3.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50238388
PNG
(CHEMBL4079360)
Show SMILES COc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C18H15N5O2/c1-25-14-9-7-12(8-10-14)15-11-22-17(16(19)20-15)21-23(18(22)24)13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)
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>3.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50238420
PNG
(CHEMBL261275 | N-(4-(5-chlorobenzo[d]oxazol-2-yl)p...)
Show SMILES Cc1ccccc1OCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C22H17ClN2O3/c1-14-4-2-3-5-19(14)27-13-21(26)24-17-9-6-15(7-10-17)22-25-18-12-16(23)8-11-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
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n/an/a 470n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human CETP by scintillation proximity assay


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238388
PNG
(CHEMBL4079360)
Show SMILES COc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C18H15N5O2/c1-25-14-9-7-12(8-10-14)15-11-22-17(16(19)20-15)21-23(18(22)24)13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)
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n/an/a 180n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine receptor A2A expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulat...


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50238388
PNG
(CHEMBL4079360)
Show SMILES COc1ccc(cc1)-c1cn2c(nn(-c3ccccc3)c2=O)c(N)n1
Show InChI InChI=1S/C18H15N5O2/c1-25-14-9-7-12(8-10-14)15-11-22-17(16(19)20-15)21-23(18(22)24)13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulat...


J Med Chem 60: 5772-5790 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00457
BindingDB Entry DOI: 10.7270/Q21V5H87
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50238418
PNG
(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)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

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
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50238423
PNG
(CHEMBL4080509)
Show SMILES O=C(N1CCOCC1)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-8-10-28-11-9-25)13-4-3-5-14(12-13)20-17-18-22-23-24-26(18)16-7-2-1-6-15(16)21-17/h1-7,12H,8-11H2,(H,20,21)
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238423
PNG
(CHEMBL4080509)
Show SMILES O=C(N1CCOCC1)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-8-10-28-11-9-25)13-4-3-5-14(12-13)20-17-18-22-23-24-26(18)16-7-2-1-6-15(16)21-17/h1-7,12H,8-11H2,(H,20,21)
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238424
PNG
(CHEMBL4077695)
Show SMILES O=C(N1CCNCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H18N8O/c28-19(26-11-9-20-10-12-26)13-5-7-14(8-6-13)21-17-18-23-24-25-27(18)16-4-2-1-3-15(16)22-17/h1-8,20H,9-12H2,(H,21,22)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

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 1


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP1 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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 2


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP2 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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 11


(Homo sapiens)
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP11 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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 14


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP14 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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
Mono [ADP-ribose] polymerase PARP16


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP16 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

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
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50238429
PNG
(CHEMBL4095578)
Show SMILES Fc1cc(ccc1Nc1nc2ccccc2n2nnnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C19H16FN7O2/c20-13-11-12(19(28)26-7-9-29-10-8-26)5-6-14(13)21-17-18-23-24-25-27(18)16-4-2-1-3-15(16)22-17/h1-6,11H,7-10H2,(H,21,22)
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238429
PNG
(CHEMBL4095578)
Show SMILES Fc1cc(ccc1Nc1nc2ccccc2n2nnnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C19H16FN7O2/c20-13-11-12(19(28)26-7-9-29-10-8-26)5-6-14(13)21-17-18-23-24-25-27(18)16-4-2-1-3-15(16)22-17/h1-6,11H,7-10H2,(H,21,22)
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238431
PNG
(CHEMBL4069265)
Show SMILES O=C(N1CCN(CC1)C1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C24H26N8O2/c33-24(31-13-11-30(12-14-31)19-9-15-34-16-10-19)17-5-7-18(8-6-17)25-22-23-27-28-29-32(23)21-4-2-1-3-20(21)26-22/h1-8,19H,9-16H2,(H,25,26)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238434
PNG
(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)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238434
PNG
(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)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238418
PNG
(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)
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

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 4


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PARP4 in human Jurkat cell extract after 45 mins by mass spectrometric analysis


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))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

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
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50238431
PNG
(CHEMBL4069265)
Show SMILES O=C(N1CCN(CC1)C1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C24H26N8O2/c33-24(31-13-11-30(12-14-31)19-9-15-34-16-10-19)17-5-7-18(8-6-17)25-22-23-27-28-29-32(23)21-4-2-1-3-20(21)26-22/h1-8,19H,9-16H2,(H,25,26)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

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))
BDBM50238424
PNG
(CHEMBL4077695)
Show SMILES O=C(N1CCNCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H18N8O/c28-19(26-11-9-20-10-12-26)13-5-7-14(8-6-13)21-17-18-23-24-25-27(18)16-4-2-1-3-15(16)22-17/h1-8,20H,9-12H2,(H,21,22)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

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 10


(Homo sapiens (Human))
BDBM50238428
PNG
(CHEMBL4087876)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Show InChI InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
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n/an/a<5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effect of inhibitor structure on the slow binding inhibition of Leucine aminopeptidase was determined and Ki* was reported which is obtained by the e...


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
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50238420
PNG
(CHEMBL261275 | N-(4-(5-chlorobenzo[d]oxazol-2-yl)p...)
Show SMILES Cc1ccccc1OCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C22H17ClN2O3/c1-14-4-2-3-5-19(14)27-13-21(26)24-17-9-6-15(7-10-17)22-25-18-12-16(23)8-11-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CETP in human whole plasma


Bioorg Med Chem Lett 18: 2640-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.030
BindingDB Entry DOI: 10.7270/Q2V40W3V
More data for this
Ligand-Target Pair
Choline/ethanolaminephosphotransferase 1


(Homo sapiens)
BDBM50238420
PNG
(CHEMBL261275 | N-(4-(5-chlorobenzo[d]oxazol-2-yl)p...)
Show SMILES Cc1ccccc1OCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C22H17ClN2O3/c1-14-4-2-3-5-19(14)27-13-21(26)24-17-9-6-15(7-10-17)22-25-18-12-16(23)8-11-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay


Bioorg Med Chem Lett 20: 346-9 (2010)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50238420
PNG
(CHEMBL261275 | N-(4-(5-chlorobenzo[d]oxazol-2-yl)p...)
Show SMILES Cc1ccccc1OCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C22H17ClN2O3/c1-14-4-2-3-5-19(14)27-13-21(26)24-17-9-6-15(7-10-17)22-25-18-12-16(23)8-11-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesteryl ester transfer activity


Bioorg Med Chem Lett 20: 1019-22 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.046
BindingDB Entry DOI: 10.7270/Q2MW2H8Q
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50309666
PNG
(CHEMBL596916 | N-(4-(5-chlorobenzo[d]oxazol-2-yl)p...)
Show SMILES [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3cc(Cl)ccc3o2)cc1
Show InChI InChI=1S/C21H14ClN3O5/c22-14-3-10-19-18(11-14)24-21(30-19)13-1-4-15(5-2-13)23-20(26)12-29-17-8-6-16(7-9-17)25(27)28/h1-11H,12H2,(H,23,26)
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n/an/a 2.21E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CETP assessed as cholesteryl ester transfer activity


Bioorg Med Chem Lett 20: 1019-22 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.046
BindingDB Entry DOI: 10.7270/Q2MW2H8Q
More data for this
Ligand-Target Pair