< Back to small molecule database

BDBM50438246

E3L056169
Internal ID: BDB056169
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056169/BDB056169.sdf
Basic Properties
Compound ID
E3L056169
Internal ID
BDB056169
Molecular formula
C21H24N2O2
Molecular weight
336.435000
Exact mass
336.183778
XLogP
3.7856
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
LFQXLJXFRXWFNG-UHFFFAOYSA-N
SMILES
CC1Oc2cc(CN3CCC(c4ccccc4)CC3)ccc2NC1=O
Aliases
BDBM50438246 (preferred) 2-methyl-7-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one (source_name) BDBM50438246 (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:BDBM50438246 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438246 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Oc2cc(CN3CCC(c4ccccc4)CC3)ccc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056169/BDB056169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056169/BDB056169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056169/BDB056169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056169/BDB056169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056169/BDB056169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438246 Kd 10000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1