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BDBM50438232

E3L056155
Internal ID: BDB056155
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056155/BDB056155.sdf
Basic Properties
Compound ID
E3L056155
Internal ID
BDB056155
Molecular formula
C25H32N4O4
Molecular weight
452.555000
Exact mass
452.242356
XLogP
2.7949
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
JSXWZGIORINZQT-UHFFFAOYSA-N
SMILES
CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1OC(C)C(=O)N2
Aliases
BDBM50438232 (preferred) 4-(4-((8-Ethoxy-2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)methyl)piperazin-1-yl)-N,3-dimethylbenzamide (source_name) BDBM50438232 (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:BDBM50438232 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438232 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1OC(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056155/BDB056155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056155/BDB056155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056155/BDB056155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056155/BDB056155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056155/BDB056155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438232 IC50 35 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438232 EC50 20 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438232 EC50 26000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1