< Back to small molecule database

BDBM50309361

E3L051817
Internal ID: BDB051817
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051817/BDB051817.sdf
Basic Properties
Compound ID
E3L051817
Internal ID
BDB051817
Molecular formula
C25H19Cl2FN6O2
Molecular weight
525.371000
Exact mass
524.093057
XLogP
3.8934
TPSA
97.5000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
XTUYRPPWPRCLEA-UHFFFAOYSA-N
SMILES
N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
Aliases
BDBM50309361 (preferred) 2-(4-(5-((6,7-Dichloro-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-4-yl)methyl)-2-fluorobenzoyl)piperazin-1-yl)nicotinonitrile (source_name) BDBM50309361 (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:BDBM50309361 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309361 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46229851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051817/BDB051817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051817/BDB051817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051817/BDB051817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051817/BDB051817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051817/BDB051817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309361 IC50 0.7 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1