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BDBM259506

E3L012168
Internal ID: BDB012168
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012168/BDB012168.sdf
Basic Properties
Compound ID
E3L012168
Internal ID
BDB012168
Molecular formula
C26H26ClN5O4
Molecular weight
507.978000
Exact mass
507.167332
XLogP
4.2674
TPSA
114.2100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3790.00000000 nM
1 activity record(s) imported
InChIKey
WXBLUJQGIFPHFK-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(COc3ccc(Cl)cc3)o2)CC1
Aliases
BDBM259506 (preferred) 2-[4-[4-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (source_name) BDBM259506 (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:BDBM259506 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259506 Open - 10.7270/Q2FN154F
PubChem CID136628940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(COc3ccc(Cl)cc3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012168/BDB012168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012168/BDB012168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012168/BDB012168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012168/BDB012168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012168/BDB012168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259506 IC50 3790 nM Low DOI: 10.7270/Q2FN154F 1