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BDBM50445852

E3L056511
Internal ID: BDB056511
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056511/BDB056511.sdf
Basic Properties
Compound ID
E3L056511
Internal ID
BDB056511
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
3.3999
TPSA
61.4400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1210.00000000 nM
1 activity record(s) imported
InChIKey
MMPKRXWMHGKRHN-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2ccccc2C1=CNc1ccccc1N1CCCCC1
Aliases
BDBM50445852 (preferred) BDBM50445852 (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:BDBM50445852 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445852 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2ccccc2C1=CNc1ccccc1N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056511/BDB056511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056511/BDB056511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056511/BDB056511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056511/BDB056511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056511/BDB056511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445852 IC50 1210 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1