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BDBM50639732

E3L064849
Internal ID: BDB064849
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064849/BDB064849.sdf
Basic Properties
Compound ID
E3L064849
Internal ID
BDB064849
Molecular formula
C23H19BrFN5O3
Molecular weight
512.339000
Exact mass
511.065530
XLogP
3.8321
TPSA
117.2500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
VXAIQNWSLLVIKA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccc(Br)o5)C4)c(F)c3)nc12
Aliases
BDBM50639732 (preferred) 2-[4-[[1-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamoyl]-3-fluorophenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50639732 (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:BDBM50639732 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639732 Open - 10.7270/Q21N85RF PMID: 38678823
PubChem CID177376747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccc(Br)o5)C4)c(F)c3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064849/BDB064849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064849/BDB064849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064849/BDB064849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064849/BDB064849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064849/BDB064849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639732 IC50 5.6 nM Very high DOI: 10.7270/Q21N85RF
PMID: 38678823 		1