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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM371049'   
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))		BDBM371049
PNG
(US10239843, Example 156)
Show SMILES Cc1ncc(Cn2c(=O)n(CC3CC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.50E+5n/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
PARP1 In vitro selectivity assays were conducted as a 10 ul reaction volume in a NUNC Maxisorp 384-well assay plate pre-coated in-house with Histones...

J Med Chem 51: 1058-62 (2008)


BindingDB Entry DOI: 10.7270/Q21R6SSM
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM371049
PNG
(US10239843, Example 156)
Show SMILES Cc1ncc(Cn2c(=O)n(CC3CC3)c3ccc(cc3c2=O)S(=O)(=O)NC2(C)CC2)s1
Show InChI InChI=1S/C21H24N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23H,3-4,7-8,11-12H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.50E+5n/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 expressed in Escherichia coli using activated DNA as substrate after 60 mins by peroxy glow reagent A/B based assay

J Med Chem 61: 10767-10792 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01407
BindingDB Entry DOI: 10.7270/Q2TM7DTN
More data for this
Ligand-Target Pair