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PDB code 1UK0

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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

  (350/350 = 100%)
(Homo sapiens (Human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 17: 5577-81 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.091
BindingDB Entry DOI: 10.7270/Q2Q23ZZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (350/350 = 100%)
(Homo sapiens (Human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1

  (350/350 = 100%)
(Homo sapiens (Human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 16n/an/an/an/a8.023



Fujisawa Pharmaceutical Co., Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
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