< Back to small molecule database

BDBM50534404

E3L059708
Internal ID: BDB059708
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059708/BDB059708.sdf
Basic Properties
Compound ID
E3L059708
Internal ID
BDB059708
Molecular formula
C18H17FN4O2
Molecular weight
340.358000
Exact mass
340.133554
XLogP
2.3045
TPSA
84.2400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
ZUOVCOIKLNEFGZ-UHFFFAOYSA-N
SMILES
NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc12
Aliases
BDBM50534404 (preferred) 5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50534404 (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:BDBM50534404 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534404 Open - 10.1016/j.bmcl.2016.06.045 PMID: 27353531
PubChem CID155519958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059708/BDB059708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059708/BDB059708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059708/BDB059708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059708/BDB059708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059708/BDB059708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534404 IC50 130500 nM Low DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534404 IC50 22 nM High DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1