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BDBM50455178

E3L056910
Internal ID: BDB056910
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056910/BDB056910.sdf
Basic Properties
Compound ID
E3L056910
Internal ID
BDB056910
Molecular formula
C23H15N3O4
Molecular weight
397.390000
Exact mass
397.106256
XLogP
3.6705
TPSA
98.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
JWKSMFBIQBWNKQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(-c3nnc(COc4ccccc4)o3)cccc2c(=O)c2ccccc12
Aliases
BDBM50455178 (preferred) 4-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-5H-benzo[c][1]benzazepine-6,11-dione (source_name) BDBM50455178 (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:BDBM50455178 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455178 Open - 10.1016/j.bmcl.2018.02.008 PMID: 29456106
PubChem CID145973889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(-c3nnc(COc4ccccc4)o3)cccc2c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056910/BDB056910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056910/BDB056910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056910/BDB056910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056910/BDB056910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056910/BDB056910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50455178 IC50 99 nM High DOI: 10.1016/j.bmcl.2018.02.008
PMID: 29456106 		1