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BDBM50096149

E3L045652
Internal ID: BDB045652
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045652/BDB045652.sdf
Basic Properties
Compound ID
E3L045652
Internal ID
BDB045652
Molecular formula
C24H17F3N4O2
Molecular weight
450.420000
Exact mass
450.130360
XLogP
4.7616
TPSA
100.8700
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
WBYLPCYRGKFIOB-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12
Aliases
BDBM50096149 (preferred) 2-[4-[4-(cyclopropanecarbonylamino)-2-fluorophenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM50096149 (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:BDBM50096149 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096149 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045652/BDB045652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045652/BDB045652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045652/BDB045652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045652/BDB045652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045652/BDB045652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096149 IC50 84 nM High DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1