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BDBM50639730

E3L064847
Internal ID: BDB064847
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064847/BDB064847.sdf
Basic Properties
Compound ID
E3L064847
Internal ID
BDB064847
Molecular formula
C23H20FN5O3
Molecular weight
433.443000
Exact mass
433.155018
XLogP
3.0696
TPSA
117.2500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
KFRWKSUNAHGYEF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccco5)C4)c(F)c3)nc12
Aliases
BDBM50639730 (preferred) 2-[3-fluoro-4-[[1-(furan-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50639730 (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:BDBM50639730 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639730 Open - 10.7270/Q21N85RF PMID: 38678823
PubChem CID177376745 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(c5ccco5)C4)c(F)c3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064847/BDB064847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064847/BDB064847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064847/BDB064847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064847/BDB064847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064847/BDB064847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639730 IC50 9 nM Very high DOI: 10.7270/Q21N85RF
PMID: 38678823 		1