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BDBM404371

E3L017423
Internal ID: BDB017423
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017423/BDB017423.sdf
Basic Properties
Compound ID
E3L017423
Internal ID
BDB017423
Molecular formula
C27H29N3O4
Molecular weight
459.546000
Exact mass
459.215806
XLogP
3.2325
TPSA
82.7100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
FICOSMQGCGGNKM-HSZRJFAPSA-N
SMILES
COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4cc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1
Aliases
BDBM404371 (preferred) 2-[[(3R)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[b]pyrrol-8-one (source_name) BDBM404371 (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:BDBM404371 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM404371 Open - 10.7270/Q2VX0JVH
PubChem CID135208159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4cc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017423/BDB017423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017423/BDB017423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017423/BDB017423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017423/BDB017423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017423/BDB017423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM404371 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1