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BDBM185812

E3L007873
Internal ID: BDB007873
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007873/BDB007873.sdf
Basic Properties
Compound ID
E3L007873
Internal ID
BDB007873
Molecular formula
C24H30N4O4
Molecular weight
438.528000
Exact mass
438.226705
XLogP
2.0367
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
DEGIMKQHUITSSN-UHFFFAOYSA-N
SMILES
CCc1cc(=O)[nH]c(CN2CCC(N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2=O)n1
Aliases
BDBM185812 (preferred) 4-ethyl-2-[[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one (source_name) BDBM185812 (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:BDBM185812 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185812 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136232733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(=O)[nH]c(CN2CCC(N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007873/BDB007873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007873/BDB007873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007873/BDB007873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007873/BDB007873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007873/BDB007873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185812 IC50 >19000 nM Low DOI: 10.7270/Q2QN65J6 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185812 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1