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BDBM50640351

E3L064862
Internal ID: BDB064862
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064862/BDB064862.sdf
Basic Properties
Compound ID
E3L064862
Internal ID
BDB064862
Molecular formula
C31H42BFN4O5
Molecular weight
580.510000
Exact mass
580.323229
XLogP
3.6448
TPSA
122.4100
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 173.00000000 nM
1 activity record(s) imported
InChIKey
GYHWVERVJDDCAH-BWLMFSAKSA-N
SMILES
Cc1c(Cc2ccc(F)c(C(=O)NCC(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2)n[nH]c(=O)c1C
Aliases
BDBM50640351 (preferred) BDBM50640351 (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:BDBM50640351 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640351 Open - 10.7270/Q2ZK5N8H PMID: 38039793
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cc2ccc(F)c(C(=O)NCC(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2)n[nH]c(=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064862/BDB064862.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064862/BDB064862.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064862/BDB064862.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064862/BDB064862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064862/BDB064862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50640351 IC50 173 nM Moderate DOI: 10.7270/Q2ZK5N8H
PMID: 38039793 		1