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BDBM50592263

E3L061998
Internal ID: BDB061998
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061998/BDB061998.sdf
Basic Properties
Compound ID
E3L061998
Internal ID
BDB061998
Molecular formula
C21H24N4O4
Molecular weight
396.447000
Exact mass
396.179755
XLogP
3.1635
TPSA
130.3300
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
GJYAGUSEEGQLCW-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)nc12
Aliases
BDBM50592263 (preferred) 2-[4-[7-(hydroxyamino)-7-oxoheptoxy]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50592263 (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:BDBM50592263 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592263 Open - 10.7270/Q22F7SD8 PMID: 35643262
PubChem CID168289628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061998/BDB061998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061998/BDB061998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061998/BDB061998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061998/BDB061998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061998/BDB061998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592263 IC50 38 nM High DOI: 10.7270/Q22F7SD8
PMID: 35643262 		1