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BDBM50629300

E3L064173
Internal ID: BDB064173
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064173/BDB064173.sdf
Basic Properties
Compound ID
E3L064173
Internal ID
BDB064173
Molecular formula
C23H23BFN3O4
Molecular weight
435.264000
Exact mass
435.176565
XLogP
1.1846
TPSA
82.4400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MWHOMSOVXNBBOR-UHFFFAOYSA-N
SMILES
O=C(c1cc(CC2=NOB(O)c3ccccc32)ccc1F)N1CCN(C(=O)C2CC2)CC1
Aliases
BDBM50629300 (preferred) Cyclopropyl-[4-[2-fluoro-5-[(1-hydroxy-2,3,1-benzoxazaborinin-4-yl)methyl]benzoyl]piperazin-1-yl]methanone (source_name) BDBM50629300 (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:BDBM50629300 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629300 Open - 10.1021/acs.jmedchem.3c01194 PMID: 37752013
PubChem CID172466129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(CC2=NOB(O)c3ccccc32)ccc1F)N1CCN(C(=O)C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064173/BDB064173.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064173/BDB064173.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064173/BDB064173.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064173/BDB064173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064173/BDB064173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50629300 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.3c01194
PMID: 37752013 		1