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BDBM185814

E3L007875
Internal ID: BDB007875
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007875/BDB007875.sdf
Basic Properties
Compound ID
E3L007875
Internal ID
BDB007875
Molecular formula
C24H30N4O4
Molecular weight
438.528000
Exact mass
438.226705
XLogP
2.0911
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
HTWNXILBIKZTTF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc(C)c(C)c(=O)[nH]4)C3=O)CC2)cc1
Aliases
BDBM185814 (preferred) 2-[[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-4,5-dimethyl-1H-pyrimidin-6-one (source_name) BDBM185814 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM185814 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185814 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136232734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc(C)c(C)c(=O)[nH]4)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007875/BDB007875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007875/BDB007875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007875/BDB007875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007875/BDB007875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007875/BDB007875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185814 IC50 >19000 nM Low DOI: 10.7270/Q2QN65J6 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185814 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1