< Back to small molecule database

BDBM259598

E3L012245
Internal ID: BDB012245
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012245/BDB012245.sdf
Basic Properties
Compound ID
E3L012245
Internal ID
BDB012245
Molecular formula
C25H25N5O3S
Molecular weight
475.574000
Exact mass
475.167811
XLogP
4.2516
TPSA
104.9800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 7630.00000000 nM
1 activity record(s) imported
InChIKey
UKEHRENMKMWUKT-UHFFFAOYSA-N
SMILES
O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
Aliases
BDBM259598 (preferred) 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]sulfanyl-3H-quinazolin-4-one (source_name) BDBM259598 (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:BDBM259598 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259598 Open - 10.7270/Q2FN154F
PubChem CID136253119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3ccccc3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012245/BDB012245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012245/BDB012245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012245/BDB012245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012245/BDB012245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012245/BDB012245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259598 IC50 7630 nM Low DOI: 10.7270/Q2FN154F 1