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BDBM50438245

E3L056168
Internal ID: BDB056168
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056168/BDB056168.sdf
Basic Properties
Compound ID
E3L056168
Internal ID
BDB056168
Molecular formula
C20H19ClN2O2
Molecular weight
354.837000
Exact mass
354.113506
XLogP
3.9602
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
DILADYSWTPWOGH-UHFFFAOYSA-N
SMILES
O=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1
Aliases
BDBM50438245 (preferred) 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (source_name) BDBM50438245 (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:BDBM50438245 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438245 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66717068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056168/BDB056168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056168/BDB056168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056168/BDB056168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056168/BDB056168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056168/BDB056168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438245 Kd 15 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1