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BDBM185813

E3L007874
Internal ID: BDB007874
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007874/BDB007874.sdf
Basic Properties
Compound ID
E3L007874
Internal ID
BDB007874
Molecular formula
C23H28N4O4
Molecular weight
424.501000
Exact mass
424.211055
XLogP
1.7827
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
VNXUSDDWRYWPQI-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(Cc4ncc(C)c(=O)[nH]4)C3=O)CC2)cc1
Aliases
BDBM185813 (preferred) 2-[[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-5-methyl-1H-pyrimidin-6-one (source_name) BDBM185813 (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:BDBM185813 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185813 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID71212282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(Cc4ncc(C)c(=O)[nH]4)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007874/BDB007874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007874/BDB007874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007874/BDB007874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007874/BDB007874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007874/BDB007874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185813 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185813 IC50 >19000 nM Low DOI: 10.7270/Q2QN65J6 1