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BDBM628458

E3L031388
Internal ID: BDB031388
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031388/BDB031388.sdf
Basic Properties
Compound ID
E3L031388
Internal ID
BDB031388
Molecular formula
C23H24FN5O3
Molecular weight
437.475000
Exact mass
437.186318
XLogP
1.6789
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
UONZOBZSQBYRIU-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)cn1
Aliases
BDBM628458 (preferred) 5-[4-[(6-fluoro-4-oxo-3,5-dihydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM628458 (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:BDBM628458 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628458 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031388/BDB031388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031388/BDB031388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031388/BDB031388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031388/BDB031388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031388/BDB031388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628458 IC50 13 nM High DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628458 IC50 13 nM High DOI: 10.7270/Q2251PB3 1