< Back to small molecule database

BDBM50455179

E3L056911
Internal ID: BDB056911
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056911/BDB056911.sdf
Basic Properties
Compound ID
E3L056911
Internal ID
BDB056911
Molecular formula
C24H16N4O4
Molecular weight
424.416000
Exact mass
424.117155
XLogP
3.0215
TPSA
117.9500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1255.00000000 nM
1 activity record(s) imported
InChIKey
HSRULIAYLLLOED-UHFFFAOYSA-N
SMILES
O=C(NCc1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1)c1ccccc1
Aliases
BDBM50455179 (preferred) N-[[5-(6,11-dioxo-5H-benzo[c][1]benzazepin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (source_name) BDBM50455179 (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:BDBM50455179 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455179 Open - 10.1016/j.bmcl.2018.02.008 PMID: 29456106
PubChem CID145978567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056911/BDB056911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056911/BDB056911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056911/BDB056911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056911/BDB056911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056911/BDB056911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50455179 IC50 1255 nM Low DOI: 10.1016/j.bmcl.2018.02.008
PMID: 29456106 		1