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BDBM627524

E3L031365
Internal ID: BDB031365
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031365/BDB031365.sdf
Basic Properties
Compound ID
E3L031365
Internal ID
BDB031365
Molecular formula
C21H20FN3O2
Molecular weight
365.408000
Exact mass
365.153955
XLogP
3.7476
TPSA
66.1500
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
FBKICCXLQKLXAZ-UHFFFAOYSA-N
SMILES
CC1(c2ccc(-c3[nH]c4cc(F)cc5c4c3CONC5=O)cc2)CCCN1
Aliases
BDBM627524 (preferred) 6-Fluoro-2-[4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM627524 (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:BDBM627524 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627524 Open - 10.7270/Q2GH9P35
PubChem CID155033816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc(-c3[nH]c4cc(F)cc5c4c3CONC5=O)cc2)CCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031365/BDB031365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031365/BDB031365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031365/BDB031365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031365/BDB031365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031365/BDB031365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM627524 IC50 2.3 nM Very high DOI: 10.7270/Q2GH9P35 1