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BDBM259504

E3L012166
Internal ID: BDB012166
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012166/BDB012166.sdf
Basic Properties
Compound ID
E3L012166
Internal ID
BDB012166
Molecular formula
C26H27N5O4
Molecular weight
473.533000
Exact mass
473.206304
XLogP
3.7106
TPSA
114.2100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 3170.00000000 nM
1 activity record(s) imported
InChIKey
PSUPASCETWCMMJ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nnc(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1
Aliases
BDBM259504 (preferred) 2-(4-(4-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-1-piperidinyl)-4-oxobutyl)-4(3H)-quinazolinone (source_name) BDBM259504 (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:BDBM259504 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259504 Open - 10.7270/Q2FN154F
PubChem CID136628938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012166/BDB012166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012166/BDB012166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012166/BDB012166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012166/BDB012166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012166/BDB012166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259504 IC50 3170 nM Low DOI: 10.7270/Q2FN154F 1