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FR-261529

E3L053219
Internal ID: BDB053219
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053219/BDB053219.sdf
Basic Properties
Compound ID
E3L053219
Internal ID
BDB053219
Molecular formula
C15H10ClN3O
Molecular weight
283.718000
Exact mass
283.051240
XLogP
3.0491
TPSA
68.8700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
UDJDYJOTQNZIBF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)cnc12
Aliases
BDBM50341859 (preferred) FR-261529 (source_name) BDBM50341859 (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:BDBM50341859 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341859 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID9993998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053219/BDB053219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053219/BDB053219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053219/BDB053219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053219/BDB053219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053219/BDB053219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50341859 IC50 30 nM High DOI: 10.1021/jm1010918
PMID: 21417348 		1