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BDBM50438240

E3L056163
Internal ID: BDB056163
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056163/BDB056163.sdf
Basic Properties
Compound ID
E3L056163
Internal ID
BDB056163
Molecular formula
C23H28N4O3
Molecular weight
408.502000
Exact mass
408.216141
XLogP
2.3962
TPSA
73.9100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 17.00000000 nM
3 activity record(s) imported
InChIKey
OYJQBDOBRMEDSI-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
Aliases
BDBM50438240 (preferred) 4-[4-[(2,8-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide (source_name) BDBM50438240 (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:BDBM50438240 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438240 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056163/BDB056163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056163/BDB056163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056163/BDB056163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056163/BDB056163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056163/BDB056163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438240 IC50 17 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438240 EC50 11000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438240 EC50 75000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1