< Back to small molecule database

BDBM50248778

E3L049829
Internal ID: BDB049829
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049829/BDB049829.sdf
Basic Properties
Compound ID
E3L049829
Internal ID
BDB049829
Molecular formula
C18H22FN5O3
Molecular weight
375.404000
Exact mass
375.170668
XLogP
1.2739
TPSA
112.3900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
QNJNBXXAVPVJQM-UHFFFAOYSA-N
SMILES
CCC(CC)N1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1=O
Aliases
BDBM50248778 (preferred) 6-fluoro-2-(3-oxo-4-pentan-3-ylpiperazine-1-carbonyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50248778 (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:BDBM50248778 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248778 Open - 10.1016/j.ejmech.2017.03.013 PMID: 28340412
PubChem CID137661641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)N1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049829/BDB049829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049829/BDB049829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049829/BDB049829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049829/BDB049829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049829/BDB049829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50248778 IC50 88 nM High DOI: 10.1016/j.ejmech.2017.03.013
PMID: 28340412 		1