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BDBM50438262

E3L056185
Internal ID: BDB056185
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056185/BDB056185.sdf
Basic Properties
Compound ID
E3L056185
Internal ID
BDB056185
Molecular formula
C25H30N4O4
Molecular weight
450.539000
Exact mass
450.226705
XLogP
2.6290
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 30.00000000 nM
3 activity record(s) imported
InChIKey
OWJSXRWTVRXOQF-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
Aliases
BDBM50438262 (preferred) N-cyclopropyl-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM50438262 (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:BDBM50438262 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438262 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056185/BDB056185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056185/BDB056185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056185/BDB056185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056185/BDB056185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056185/BDB056185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438262 IC50 30 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438262 EC50 162000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438262 EC50 16000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1