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BDBM50640368

E3L064879
Internal ID: BDB064879
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064879/BDB064879.sdf
Basic Properties
Compound ID
E3L064879
Internal ID
BDB064879
Molecular formula
C37H48BFN4O5
Molecular weight
658.624000
Exact mass
658.370179
XLogP
5.5959
TPSA
122.4100
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 171.00000000 nM
1 activity record(s) imported
InChIKey
BTKRWKKHLIWZCM-QCDWPBSNSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Aliases
BDBM50640368 (preferred) BDBM50640368 (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:BDBM50640368 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50640368 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](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(C)(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/BDB064879/BDB064879.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064879/BDB064879.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064879/BDB064879.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064879/BDB064879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064879/BDB064879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50640368 IC50 171 nM Moderate DOI: 10.7270/Q2ZK5N8H
PMID: 38039793 		1