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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 2' and Ligand = 'BDBM50446537'   
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 2


(Homo sapiens (Human))
BDBM50446537
PNG
(CHEMBL3110100 | US9505749, 106)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N
Show InChI InChI=1/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.76E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of PARP2 (unknown origin)


J Med Chem 56: 10003-15 (2013)


Article DOI: 10.1021/jm401317z
BindingDB Entry DOI: 10.7270/Q2S46TF5
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446537
PNG
(CHEMBL3110100 | US9505749, 106)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N
Show InChI InChI=1/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
US Patent
n/an/a 1.76E+3n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair