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BDBM102888

E3L004397
Internal ID: BDB004397
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004397/BDB004397.sdf
Basic Properties
Compound ID
E3L004397
Internal ID
BDB004397
Molecular formula
C26H23N5O6
Molecular weight
501.499000
Exact mass
501.164833
XLogP
0.4215
TPSA
145.9400
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
RPIXUTROJMVGDZ-FXDYGKIASA-N
SMILES
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
Aliases
BDBM102888 (preferred) 5-[[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-methylimidazolidine-2,4-dione (source_name) BDBM102888 (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:BDBM102888 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM102888 Open - 10.7270/Q2611292
PubChem CID58042138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004397/BDB004397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004397/BDB004397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004397/BDB004397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004397/BDB004397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004397/BDB004397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM102888 IC50 12 nM High DOI: 10.7270/Q2611292 1