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BDBM50455177

E3L056909
Internal ID: BDB056909
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056909/BDB056909.sdf
Basic Properties
Compound ID
E3L056909
Internal ID
BDB056909
Molecular formula
C22H12ClN3O3
Molecular weight
401.809000
Exact mass
401.056719
XLogP
4.4119
TPSA
88.8500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1101.00000000 nM
1 activity record(s) imported
InChIKey
FQYQUHNYUCDMRI-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(-c3nnc(-c4ccccc4Cl)o3)cccc2c(=O)c2ccccc12
Aliases
BDBM50455177 (preferred) 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5H-benzo[c][1]benzazepine-6,11-dione (source_name) BDBM50455177 (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:BDBM50455177 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455177 Open - 10.1016/j.bmcl.2018.02.008 PMID: 29456106
PubChem CID145964279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(-c3nnc(-c4ccccc4Cl)o3)cccc2c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056909/BDB056909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056909/BDB056909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056909/BDB056909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056909/BDB056909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056909/BDB056909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50455177 IC50 1101 nM Low DOI: 10.1016/j.bmcl.2018.02.008
PMID: 29456106 		1