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BDBM50234915 CHEMBL4069447

SMILES: Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O

InChI Key: InChIKey=VADYPHREEXKWAX-UHFFFAOYSA-N

Data: 19 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 19 hits for monomerid = 50234915   
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
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD4 or PARP4)


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 6.50E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP4 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 5.10n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire a...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 1.15E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by ch...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 6.46E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate ...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD8 or PARP14)


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP14 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 6.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 12


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP12 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 6.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate ...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD4 or PARP4)


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 6.46E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP4 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP3 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 5.10n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire a...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 4.57E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP3 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of TNKS2 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a 1.16E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by ch...


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Mono [ADP-ribose] polymerase PARP16


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP16 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD10 or PARP10)


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP10 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD7 or PARP15)


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Show InChI InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of PARP15 (unknown origin)


J Med Chem 60: 814-820 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01574
More data for this
Ligand-Target Pair