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BDBM628445

E3L031378
Internal ID: BDB031378
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031378/BDB031378.sdf
Basic Properties
Compound ID
E3L031378
Internal ID
BDB031378
Molecular formula
C24H23F4N7O2
Molecular weight
517.487000
Exact mass
517.184936
XLogP
2.4745
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
PXCAJPZVFYBCIX-UHFFFAOYSA-N
SMILES
Cc1cc2c(=O)[nH]c3c(F)c(CN4CCN(c5ccc(C(=O)NCC(F)F)nc5F)CC4)ccc3n2n1
Aliases
BDBM628445 (preferred) N-(2,2-difluoroethyl)-6-fluoro-5-[4-[(6-fluoro-2-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM628445 (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:BDBM628445 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628445 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302761 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)NCC(F)F)nc5F)CC4)ccc3n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031378/BDB031378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031378/BDB031378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031378/BDB031378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031378/BDB031378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031378/BDB031378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628445 IC50 25 nM High DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628445 IC50 25 nM High DOI: 10.7270/Q2251PB3 1