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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM50387946'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387946
PNG
(CHEMBL2058928 | US9283222, 536)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H24FN7O2/c24-18-5-4-15(14-19-20-16(3-1-6-25-20)21(32)29-28-19)13-17(18)22(33)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h2,4-5,7-8,13,25H,1,3,6,9-12,14H2,(H,29,32)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387946
PNG
(CHEMBL2058928 | US9283222, 536)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H24FN7O2/c24-18-5-4-15(14-19-20-16(3-1-6-25-20)21(32)29-28-19)13-17(18)22(33)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h2,4-5,7-8,13,25H,1,3,6,9-12,14H2,(H,29,32)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
0.5n/an/an/an/an/an/a8.0n/a



AbbVie Inc.

US Patent


Assay Description
PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi...


US Patent US9283222 (2016)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387946
PNG
(CHEMBL2058928 | US9283222, 536)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H24FN7O2/c24-18-5-4-15(14-19-20-16(3-1-6-25-20)21(32)29-28-19)13-17(18)22(33)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h2,4-5,7-8,13,25H,1,3,6,9-12,14H2,(H,29,32)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in H202-stimulated human C41 cells incubated for 30 mins prior to H2O2-treatment measured after 10 mins by FITC-based immunostain...


Bioorg Med Chem 20: 4635-45 (2012)


Article DOI: 10.1016/j.bmc.2012.06.021
More data for this
Ligand-Target Pair