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BDBM259542

E3L012198
Internal ID: BDB012198
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012198/BDB012198.sdf
Basic Properties
Compound ID
E3L012198
Internal ID
BDB012198
Molecular formula
C24H23FN4O4
Molecular weight
450.470000
Exact mass
450.170333
XLogP
3.1565
TPSA
101.2000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2570.00000000 nM
1 activity record(s) imported
InChIKey
KCXFNUZJEYUGTK-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)oc3cc(F)ccc32)CC1
Aliases
BDBM259542 (preferred) 6-fluoro-3-[1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperidin-4-yl]-1,3-benzoxazol-2-one (source_name) BDBM259542 (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:BDBM259542 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259542 Open - 10.7270/Q2FN154F
PubChem CID136253177 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)oc3cc(F)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012198/BDB012198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012198/BDB012198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012198/BDB012198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012198/BDB012198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012198/BDB012198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259542 IC50 2570 nM Low DOI: 10.7270/Q2FN154F 1