BindingDB logo
myBDB logout

PDB code 5A00

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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

  (341/360 = 95%)
(Mus musculus)
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 10n/an/an/an/an/an/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacem...


US Patent US8877944 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4PBM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (360/360 = 100%)
(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measur...


J Med Chem 58: 6875-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (360/360 = 100%)
(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (341/360 = 95%)
(Mus musculus)
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/an/a<10n/an/an/an/an/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the po...


US Patent US8877944 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4PBM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (360/360 = 100%)
(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 8.60n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output