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BDBM259498

E3L012161
Internal ID: BDB012161
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012161/BDB012161.sdf
Basic Properties
Compound ID
E3L012161
Internal ID
BDB012161
Molecular formula
C25H25N5O2S
Molecular weight
459.575000
Exact mass
459.172896
XLogP
4.1705
TPSA
91.8400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2860.00000000 nM
1 activity record(s) imported
InChIKey
OKYYDJHOIYUWSW-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3ccccc3)s2)CC1
Aliases
BDBM259498 (preferred) 2-(4-oxo-4-(4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-piperidinyl)butyl)-4(3H)-quinazolinone (source_name) BDBM259498 (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:BDBM259498 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259498 Open - 10.7270/Q2FN154F
PubChem CID136628915 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(-c3ccccc3)s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012161/BDB012161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012161/BDB012161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012161/BDB012161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012161/BDB012161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012161/BDB012161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259498 IC50 2860 nM Low DOI: 10.7270/Q2FN154F 1