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BDBM50387931 CHEMBL2058912::US9283222, 708

SMILES: NC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F

InChI Key: InChIKey=OIRXEJBGBNMAEY-UHFFFAOYSA-N

Data: 2 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50387931   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50387931
PNG
(CHEMBL2058912 | US9283222, 708)
Show SMILES NC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H24FN5O2/c21-16-4-3-12(10-15(16)20(28)26-8-5-13(22)6-9-26)11-17-18-14(2-1-7-23-18)19(27)25-24-17/h3-4,10,13,23H,1-2,5-9,11,22H2,(H,25,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.40E+3n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50387931
PNG
(CHEMBL2058912 | US9283222, 708)
Show SMILES NC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H24FN5O2/c21-16-4-3-12(10-15(16)20(28)26-8-5-13(22)6-9-26)11-17-18-14(2-1-7-23-18)19(27)25-24-17/h3-4,10,13,23H,1-2,5-9,11,22H2,(H,25,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
1.70n/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))
BDBM50387931
PNG
(CHEMBL2058912 | US9283222, 708)
Show SMILES NC1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F
Show InChI InChI=1S/C20H24FN5O2/c21-16-4-3-12(10-15(16)20(28)26-8-5-13(22)6-9-26)11-17-18-14(2-1-7-23-18)19(27)25-24-17/h3-4,10,13,23H,1-2,5-9,11,22H2,(H,25,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/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