< Back to small molecule database

BDBM259509

E3L012171
Internal ID: BDB012171
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012171/BDB012171.sdf
Basic Properties
Compound ID
E3L012171
Internal ID
BDB012171
Molecular formula
C26H24N6O3
Molecular weight
468.517000
Exact mass
468.190989
XLogP
3.5737
TPSA
128.7700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2850.00000000 nM
1 activity record(s) imported
InChIKey
VWKAKGXPHIJGPD-UHFFFAOYSA-N
SMILES
N#Cc1cccc(-c2nnc(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)o2)c1
Aliases
BDBM259509 (preferred) 3-(5-(1-(4-(4-Oxo-3,4-dihydroquinazolin-2-yl)butanoyl)piperidin-4-yl)-1,3,4-oxadiazol-2-yl)benzonitrile (source_name) BDBM259509 (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:BDBM259509 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259509 Open - 10.7270/Q2FN154F
PubChem CID136628931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(-c2nnc(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012171/BDB012171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012171/BDB012171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012171/BDB012171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012171/BDB012171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012171/BDB012171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259509 IC50 2850 nM Low DOI: 10.7270/Q2FN154F 1