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BDBM50309348

E3L051804
Internal ID: BDB051804
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051804/BDB051804.sdf
Basic Properties
Compound ID
E3L051804
Internal ID
BDB051804
Molecular formula
C22H21Cl2FN4O2
Molecular weight
463.340000
Exact mass
462.102559
XLogP
3.6324
TPSA
69.6100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8.20000000 nM
1 activity record(s) imported
InChIKey
JVAQCWQFAYIGHQ-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCN2)CC1
Aliases
BDBM50309348 (preferred) 6,7-dichloro-4-(4-fluoro-3-(1,7-diazaspiro[3.5]nonane-7-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one (source_name) BDBM50309348 (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:BDBM50309348 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309348 Open - 10.1016/j.bmcl.2009.12.026 PMID: 20031401
PubChem CID46230050 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)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCN2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051804/BDB051804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051804/BDB051804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051804/BDB051804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051804/BDB051804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051804/BDB051804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309348 IC50 8.2 nM Very high DOI: 10.1016/j.bmcl.2009.12.026
PMID: 20031401 		1