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BDBM50309381

E3L051837
Internal ID: BDB051837
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051837/BDB051837.sdf
Basic Properties
Compound ID
E3L051837
Internal ID
BDB051837
Molecular formula
C23H25Cl2FN4O2
Molecular weight
479.383000
Exact mass
478.133860
XLogP
4.2222
TPSA
60.8200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
WXPYTMJOYLOZQS-UHFFFAOYSA-N
SMILES
CCCCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
Aliases
BDBM50309381 (preferred) 4-(3-(4-butylpiperazine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309381 (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:BDBM50309381 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309381 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46229802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1CCN(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/BDB051837/BDB051837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051837/BDB051837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051837/BDB051837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051837/BDB051837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051837/BDB051837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309381 IC50 13 nM High DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1