< Back to small molecule database

BDBM50640363

E3L064874
Internal ID: BDB064874
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064874/BDB064874.sdf
Basic Properties
Compound ID
E3L064874
Internal ID
BDB064874
Molecular formula
C35H44BFN4O6
Molecular weight
646.569000
Exact mass
646.333794
XLogP
4.1962
TPSA
131.6400
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 247.00000000 nM
1 activity record(s) imported
InChIKey
WHPSHUGOCRYIEA-UXMFSLKUSA-N
SMILES
COC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Aliases
BDBM50640363 (preferred) BDBM50640363 (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:BDBM50640363 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640363 Open - 10.7270/Q2ZK5N8H PMID: 38039793
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)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/BDB064874/BDB064874.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064874/BDB064874.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064874/BDB064874.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064874/BDB064874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064874/BDB064874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50640363 IC50 247 nM Moderate DOI: 10.7270/Q2ZK5N8H
PMID: 38039793 		1