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BDBM50639729

E3L064846
Internal ID: BDB064846
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064846/BDB064846.sdf
Basic Properties
Compound ID
E3L064846
Internal ID
BDB064846
Molecular formula
C25H21BrFN5O4
Molecular weight
554.376000
Exact mass
553.076094
XLogP
3.8101
TPSA
125.5300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.40000000 nM
1 activity record(s) imported
InChIKey
MCXSEENXEFOIPS-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CCN1C(=O)c1ccc(Br)o1
Aliases
BDBM50639729 (preferred) 2-[4-[4-(5-bromofuran-2-carbonyl)-3-methylpiperazine-1-carbonyl]-3-fluorophenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50639729 (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:BDBM50639729 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639729 Open - 10.7270/Q21N85RF PMID: 38678823
PubChem CID177376744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2F)CCN1C(=O)c1ccc(Br)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064846/BDB064846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064846/BDB064846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064846/BDB064846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064846/BDB064846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064846/BDB064846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639729 IC50 5.4 nM Very high DOI: 10.7270/Q21N85RF
PMID: 38678823 		1