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BDBM50309391

E3L051847
Internal ID: BDB051847
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051847/BDB051847.sdf
Basic Properties
Compound ID
E3L051847
Internal ID
BDB051847
Molecular formula
C20H19Cl2FN4O2
Molecular weight
437.302000
Exact mass
436.086909
XLogP
3.0998
TPSA
69.6100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
TYEHQEPKWMCWLN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)ccc1F)N1CCCNCC1
Aliases
BDBM50309391 (preferred) 4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7,8-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309391 (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:BDBM50309391 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309391 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46230516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)ccc1F)N1CCCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051847/BDB051847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051847/BDB051847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051847/BDB051847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051847/BDB051847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051847/BDB051847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309391 IC50 1.6 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1