< Back to small molecule database

BDBM259556

E3L012212
Internal ID: BDB012212
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012212/BDB012212.sdf
Basic Properties
Compound ID
E3L012212
Internal ID
BDB012212
Molecular formula
C24H24FN5O3
Molecular weight
449.486000
Exact mass
449.186318
XLogP
2.8916
TPSA
103.8500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1280.00000000 nM
1 activity record(s) imported
InChIKey
SRMMCJRPCQBABR-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
Aliases
BDBM259556 (preferred) 2-[4-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (source_name) BDBM259556 (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:BDBM259556 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259556 Open - 10.7270/Q2FN154F
PubChem CID136253101 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(n2c(=O)[nH]c3c(F)cccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012212/BDB012212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012212/BDB012212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012212/BDB012212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012212/BDB012212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012212/BDB012212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259556 IC50 1280 nM Low DOI: 10.7270/Q2FN154F 1