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BDBM50104288 CHEMBL3594137

SMILES: CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1

InChI Key: InChIKey=ZKKFHBDYTOSSFW-UHFFFAOYSA-N

Data: 9 IC50

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 9 hits for monomerid = 50104288   
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
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens)
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD4 or PARP4)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD7 or PARP15)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate at 10 uM after 2 hrs incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD10 or PARP10)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate at 10 uM after 2.5 hrs incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 155n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 620n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50104288
PNG
(CHEMBL3594137)
Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs incubation


Bioorg Med Chem 23: 4139-49 (2015)


Article DOI: 10.1016/j.bmc.2015.06.063
BindingDB Entry DOI: 10.7270/Q2W66NJ2
More data for this
Ligand-Target Pair