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BDBM50592266

E3L062001
Internal ID: BDB062001
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062001/BDB062001.sdf
Basic Properties
Compound ID
E3L062001
Internal ID
BDB062001
Molecular formula
C24H20N4O3
Molecular weight
412.449000
Exact mass
412.153541
XLogP
3.4063
TPSA
124.0900
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
JSGLUNPVTCZSDP-MDWZMJQESA-N
SMILES
NC(=O)/C=C/c1ccc(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
Aliases
BDBM50592266 (preferred) 2-[4-[[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]methoxy]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50592266 (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:BDBM50592266 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592266 Open - 10.7270/Q22F7SD8 PMID: 35643262
PubChem CID168271383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)/C=C/c1ccc(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062001/BDB062001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062001/BDB062001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062001/BDB062001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062001/BDB062001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062001/BDB062001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592266 IC50 27 nM High DOI: 10.7270/Q22F7SD8
PMID: 35643262 		1