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BDBM50438243

E3L056166
Internal ID: BDB056166
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056166/BDB056166.sdf
Basic Properties
Compound ID
E3L056166
Internal ID
BDB056166
Molecular formula
C22H26N4O3
Molecular weight
394.475000
Exact mass
394.200491
XLogP
2.0878
TPSA
73.9100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 29.00000000 nM
3 activity record(s) imported
InChIKey
WUMWUCZSMPMERM-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
Aliases
BDBM50438243 (preferred) N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM50438243 (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:BDBM50438243 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438243 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056166/BDB056166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056166/BDB056166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056166/BDB056166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056166/BDB056166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056166/BDB056166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438243 IC50 29 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438243 EC50 15000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438243 EC50 14000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1