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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 = 'BDBM50387940'   
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))
BDBM50387940
PNG
(CHEMBL2058921 | US9283222, 512)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C22H27FN6O3/c1-27(2)22(32)29-10-8-28(9-11-29)21(31)16-12-14(5-6-17(16)23)13-18-19-15(4-3-7-24-19)20(30)26-25-18/h5-6,12,24H,3-4,7-11,13H2,1-2H3,(H,26,30)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20n/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))
BDBM50387940
PNG
(CHEMBL2058921 | US9283222, 512)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C22H27FN6O3/c1-27(2)22(32)29-10-8-28(9-11-29)21(31)16-12-14(5-6-17(16)23)13-18-19-15(4-3-7-24-19)20(30)26-25-18/h5-6,12,24H,3-4,7-11,13H2,1-2H3,(H,26,30)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
1.30n/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))
BDBM50387940
PNG
(CHEMBL2058921 | US9283222, 512)
Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C22H27FN6O3/c1-27(2)22(32)29-10-8-28(9-11-29)21(31)16-12-14(5-6-17(16)23)13-18-19-15(4-3-7-24-19)20(30)26-25-18/h5-6,12,24H,3-4,7-11,13H2,1-2H3,(H,26,30)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 50n/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