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BDBM50360945

E3L053966
Internal ID: BDB053966
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053966/BDB053966.sdf
Basic Properties
Compound ID
E3L053966
Internal ID
BDB053966
Molecular formula
C21H16N4O3
Molecular weight
372.384000
Exact mass
372.122240
XLogP
2.3075
TPSA
103.4200
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
28 / 6
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
SQQOJVCBSPUCHM-UHFFFAOYSA-N
SMILES
O=C1CCC(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)=NN1
Aliases
BDBM50360945 (preferred) BDBM50360945 (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:BDBM50360945 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360945 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)=NN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053966/BDB053966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053966/BDB053966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053966/BDB053966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053966/BDB053966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053966/BDB053966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360945 IC50 17 nM High DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1