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BDBM50640358

E3L064869
Internal ID: BDB064869
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064869/BDB064869.sdf
Basic Properties
Compound ID
E3L064869
Internal ID
BDB064869
Molecular formula
C30H32BFN4O5
Molecular weight
558.419000
Exact mass
558.244979
XLogP
2.5370
TPSA
144.4100
HBA / HBD
6 / 5
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 291.00000000 nM
1 activity record(s) imported
InChIKey
IGFFHJGCUWZRKD-SVBPBHIXSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B(O)O
Aliases
BDBM50640358 (preferred) [(1R)-1-[[(2S)-2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (source_name) BDBM50640358 (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:BDBM50640358 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640358 Open - 10.7270/Q2ZK5N8H PMID: 38039793
PubChem CID177380603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064869/BDB064869.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064869/BDB064869.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064869/BDB064869.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064869/BDB064869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064869/BDB064869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50640358 IC50 291 nM Moderate DOI: 10.7270/Q2ZK5N8H
PMID: 38039793 		1