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BDBM50248763

E3L049823
Internal ID: BDB049823
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049823/BDB049823.sdf
Basic Properties
Compound ID
E3L049823
Internal ID
BDB049823
Molecular formula
C16H16F3N5O3
Molecular weight
383.330000
Exact mass
383.120524
XLogP
0.9449
TPSA
121.1800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
SYHYOFSWVXWDLE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C(=O)C(F)(F)F)CC3)nc12
Aliases
BDBM50248763 (preferred) 2-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-benzimidazole-2,4-dicarboxamide (source_name) BDBM50248763 (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:BDBM50248763 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248763 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137642996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C(=O)C(F)(F)F)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049823/BDB049823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049823/BDB049823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049823/BDB049823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049823/BDB049823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049823/BDB049823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248763 IC50 83 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1