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BDBM50096152

E3L045655
Internal ID: BDB045655
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045655/BDB045655.sdf
Basic Properties
Compound ID
E3L045655
Internal ID
BDB045655
Molecular formula
C25H20F2N4O3
Molecular weight
462.456000
Exact mass
462.150347
XLogP
4.6311
TPSA
110.1000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
CBCSBULXSUNMKF-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
Aliases
BDBM50096152 (preferred) 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM50096152 (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:BDBM50096152 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096152 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045655/BDB045655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045655/BDB045655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045655/BDB045655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045655/BDB045655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045655/BDB045655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096152 IC50 980 nM Moderate DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1