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BDBM50455172

E3L056904
Internal ID: BDB056904
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056904/BDB056904.sdf
Basic Properties
Compound ID
E3L056904
Internal ID
BDB056904
Molecular formula
C25H16ClN3O4
Molecular weight
457.873000
Exact mass
457.082934
XLogP
4.9239
TPSA
98.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1263.00000000 nM
1 activity record(s) imported
InChIKey
JXVSBWYJJQQJSN-FMIVXFBMSA-N
SMILES
COc1ccc(Cl)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
Aliases
BDBM50455172 (preferred) 4-[5-[(E)-2-(5-chloro-2-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-5H-benzo[c][1]benzazepine-6,11-dione (source_name) BDBM50455172 (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:BDBM50455172 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455172 Open - 10.1016/j.bmcl.2018.02.008 PMID: 29456106
PubChem CID145967058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056904/BDB056904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056904/BDB056904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056904/BDB056904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056904/BDB056904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056904/BDB056904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50455172 IC50 1263 nM Low DOI: 10.1016/j.bmcl.2018.02.008
PMID: 29456106 		1