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BDBM50511566 CHEMBL4448872

SMILES: OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F

InChI Key: InChIKey=FZQYCOUBRJEYBC-UHFFFAOYSA-N

Data: 14 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50511566   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 78n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of TNKS/TNKS2 (unknown origin) expressed in human DLD1 cells assessed as reduction in Wnt-signaling measured after 24 hrs by TCF-luciferas...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 2.72E+3n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in ...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 10


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 1.98E+4n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal TEV-cleavgae site-fused-FLAG/Polyhis-tagged PARP10 (2 to 583 residues) expressed in Escherichia coli asses...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 11n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Esc...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 12n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of TNKS/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by TCF-luciferase re...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 14n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Esc...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 14n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Esc...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 12n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of TNKS/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by TCF-luciferase re...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 78n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of TNKS/TNKS2 (unknown origin) expressed in human DLD1 cells assessed as reduction in Wnt-signaling measured after 24 hrs by TCF-luciferas...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured afte...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 11n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed i...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 2.72E+3n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in ...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 10


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Japanese Foundation for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal TEV-cleavgae site-fused-FLAG/Polyhis-tagged PARP10 (2 to 583 residues) expressed in Escherichia coli asses...


J Med Chem 63: 4183-4204 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00045
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50511566
PNG
(CHEMBL4448872)
Show SMILES OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Show InChI InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured afte...


J Med Chem 62: 3407-3427 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01888
More data for this
Ligand-Target Pair