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BDBM259512

E3L012174
Internal ID: BDB012174
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012174/BDB012174.sdf
Basic Properties
Compound ID
E3L012174
Internal ID
BDB012174
Molecular formula
C26H27N5O3
Molecular weight
457.534000
Exact mass
457.211390
XLogP
4.0104
TPSA
104.9800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
NNQPXWGOYRBSTO-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1
Aliases
BDBM259512 (preferred) 2-(4-oxo-4-(4-(5-(p-tolyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)butyl)quinazolin-4(3H)-one (source_name) BDBM259512 (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:BDBM259512 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259512 Open - 10.7270/Q2FN154F
PubChem CID136628968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-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/BDB012174/BDB012174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012174/BDB012174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012174/BDB012174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012174/BDB012174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012174/BDB012174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259512 IC50 3300 nM Low DOI: 10.7270/Q2FN154F 1