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BDBM50455183

E3L056915
Internal ID: BDB056915
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056915/BDB056915.sdf
Basic Properties
Compound ID
E3L056915
Internal ID
BDB056915
Molecular formula
C24H15ClN4O4
Molecular weight
458.861000
Exact mass
458.078183
XLogP
3.6749
TPSA
117.9500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 745.00000000 nM
1 activity record(s) imported
InChIKey
XIDHEUAVKBYSNW-UHFFFAOYSA-N
SMILES
O=C(NCc1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1)c1ccccc1Cl
Aliases
BDBM50455183 (preferred) 2-chloro-N-[[5-(6,11-dioxo-5H-benzo[c][1]benzazepin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (source_name) BDBM50455183 (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:BDBM50455183 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455183 Open - 10.1016/j.bmcl.2018.02.008 PMID: 29456106
PubChem CID145965021 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)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056915/BDB056915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056915/BDB056915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056915/BDB056915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056915/BDB056915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056915/BDB056915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50455183 IC50 745 nM Moderate DOI: 10.1016/j.bmcl.2018.02.008
PMID: 29456106 		1