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PubMed code 24074844

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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))
BDBM50442529
PNG
(CHEMBL2440886)
Show SMILES Cc1sc2nc(SCC(=O)N3CCN(CCO)CC3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C16H22N4O3S2/c1-10-11(2)25-15-13(10)14(23)17-16(18-15)24-9-12(22)20-5-3-19(4-6-20)7-8-21/h21H,3-9H2,1-2H3,(H,17,18,23)
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PC sid
UniChem
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n/an/a 720n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50442530
PNG
(CHEMBL2440671)
Show SMILES O=C1N[C@H]2Cc3ccccc3CN2c2ccccc12 |r|
Show InChI InChI=1S/C16H14N2O/c19-16-13-7-3-4-8-14(13)18-10-12-6-2-1-5-11(12)9-15(18)17-16/h1-8,15H,9-10H2,(H,17,19)/t15-/m1/s1
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n/an/a 1.92E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50442527
PNG
(CHEMBL2440672)
Show SMILES O=C1N[C@@H]2N(Cc3ccccc3C22CCOCC2)c2ccccc12 |r|
Show InChI InChI=1S/C20H20N2O2/c23-18-15-6-2-4-8-17(15)22-13-14-5-1-3-7-16(14)20(19(22)21-18)9-11-24-12-10-20/h1-8,19H,9-13H2,(H,21,23)/t19-/m1/s1
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n/an/a 1.96E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50442526
PNG
(CHEMBL2440673)
Show SMILES OCCN(CCO)C(=O)CSc1nc2sc3CCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C15H19N3O4S2/c19-6-4-18(5-7-20)11(21)8-23-15-16-13(22)12-9-2-1-3-10(9)24-14(12)17-15/h19-20H,1-8H2,(H,16,17,22)
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n/an/a 2.14E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50442528
PNG
(CHEMBL587486 | TCMDC-124997)
Show SMILES O=c1[nH]c2c(C#N)c(cn2c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H11N3O/c19-10-14-15(12-6-2-1-3-7-12)11-21-16-9-5-4-8-13(16)18(22)20-17(14)21/h1-9,11H,(H,20,22)
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n/an/a 9.57E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50384077
PNG
(CHEMBL1891423)
Show SMILES O=c1[nH]cnc2ccsc12
Show InChI InChI=1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)
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MCE
PC cid
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n/an/a 1.40E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) after 60 mins by colorimetric assay


Bioorg Med Chem Lett 23: 5790-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.007
BindingDB Entry DOI: 10.7270/Q2SJ1N3V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%