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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 = 'BDBM50387924'   
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))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
1.40n/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)


BindingDB Entry DOI: 10.7270/Q2BZ64XD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40n/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
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50387924
PNG
(CHEMBL2058687 | US9283222, 474)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCNc23)cc1NC(=O)CCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C25H26FN5O3/c26-19-12-11-16(15-21-24-18(8-5-13-27-24)25(34)31-30-21)14-20(19)29-23(33)10-4-9-22(32)28-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,27H,4-5,8-10,13,15H2,(H,28,32)(H,29,33)(H,31,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 16n/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
BindingDB Entry DOI: 10.7270/Q2PN96P7
More data for this
Ligand-Target Pair