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BDBM50592264

E3L061999
Internal ID: BDB061999
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061999/BDB061999.sdf
Basic Properties
Compound ID
E3L061999
Internal ID
BDB061999
Molecular formula
C22H26N4O4
Molecular weight
410.474000
Exact mass
410.195405
XLogP
3.5536
TPSA
130.3300
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
VMUJOBGUORBHLA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCCCC(=O)NO)cc3)nc12
Aliases
BDBM50592264 (preferred) 2-[4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50592264 (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:BDBM50592264 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592264 Open - 10.7270/Q22F7SD8 PMID: 35643262
PubChem CID168280907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCCCCC(=O)NO)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061999/BDB061999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061999/BDB061999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061999/BDB061999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061999/BDB061999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061999/BDB061999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592264 IC50 48 nM High DOI: 10.7270/Q22F7SD8
PMID: 35643262 		1