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BDBM628453

E3L031385
Internal ID: BDB031385
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031385/BDB031385.sdf
Basic Properties
Compound ID
E3L031385
Internal ID
BDB031385
Molecular formula
C25H25F2N7O3
Molecular weight
509.517000
Exact mass
509.198694
XLogP
1.6082
TPSA
107.8600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 8.70000000 nM
2 activity record(s) imported
InChIKey
VIXQNDCTGVZIBY-UHFFFAOYSA-N
SMILES
Cc1cc2c(=O)[nH]c3c(F)c(CN4CCN(c5ccc(C(=O)NC6COC6)nc5F)CC4)ccc3n2n1
Aliases
BDBM628453 (preferred) 6-fluoro-5-[4-[(6-fluoro-2-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-(oxetan-3-yl)pyridine-2-carboxamide (source_name) BDBM628453 (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:BDBM628453 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628453 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(=O)[nH]c3c(F)c(CN4CCN(c5ccc(C(=O)NC6COC6)nc5F)CC4)ccc3n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031385/BDB031385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031385/BDB031385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031385/BDB031385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031385/BDB031385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031385/BDB031385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628453 IC50 8.7 nM Very high DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628453 IC50 8.7 nM Very high DOI: 10.7270/Q2251PB3 1