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BDBM50640354

E3L064865
Internal ID: BDB064865
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064865/BDB064865.sdf
Basic Properties
Compound ID
E3L064865
Internal ID
BDB064865
Molecular formula
C39H47BFN3O6
Molecular weight
683.630000
Exact mass
683.354195
XLogP
5.6431
TPSA
128.9800
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
50 / 7
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CLVFEJZELCYMSI-HBIDYGJWSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Aliases
BDBM50640354 (preferred) BDBM50640354 (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:BDBM50640354 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640354 Open - 10.7270/Q2ZK5N8H PMID: 38039793
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(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064865/BDB064865.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064865/BDB064865.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064865/BDB064865.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064865/BDB064865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064865/BDB064865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50640354 IC50 >1000 nM Moderate DOI: 10.7270/Q2ZK5N8H
PMID: 38039793 		1