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BDBM50309388

E3L051844
Internal ID: BDB051844
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051844/BDB051844.sdf
Basic Properties
Compound ID
E3L051844
Internal ID
BDB051844
Molecular formula
C22H21Cl2FN4O3
Molecular weight
479.339000
Exact mass
478.097474
XLogP
3.3587
TPSA
77.8900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
DYJWTCOVYPYXKL-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
Aliases
BDBM50309388 (preferred) 4-(3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309388 (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:BDBM50309388 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309388 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46230518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCN(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/BDB051844/BDB051844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051844/BDB051844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051844/BDB051844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051844/BDB051844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051844/BDB051844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309388 IC50 19 nM High DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1