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BDBM185809

E3L007872
Internal ID: BDB007872
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007872/BDB007872.sdf
Basic Properties
Compound ID
E3L007872
Internal ID
BDB007872
Molecular formula
C25H30N4O4
Molecular weight
450.539000
Exact mass
450.226705
XLogP
1.9630
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 29600.00000000 nM
2 activity record(s) imported
InChIKey
IMXDGAQYSOUZNJ-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(c(=O)[nH]4)CCC5)C3=O)CC2)cc1
Aliases
BDBM185809 (preferred) 2-((3-(4-(4-methoxybenzoyl)piperidin-1-yl)-2-oxopyrrolidin-1-yl)methyl)-6,7-dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one (source_name) BDBM185809 (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:BDBM185809 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185809 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136232731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(c(=O)[nH]4)CCC5)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007872/BDB007872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007872/BDB007872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007872/BDB007872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007872/BDB007872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007872/BDB007872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185809 IC50 29600 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185809 IC50 29600 nM Low DOI: 10.7270/Q2QN65J6 1