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BDBM628447

E3L031380
Internal ID: BDB031380
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031380/BDB031380.sdf
Basic Properties
Compound ID
E3L031380
Internal ID
BDB031380
Molecular formula
C24H23F4N5O3
Molecular weight
505.472000
Exact mass
505.173702
XLogP
2.4533
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
VSEBYLJEXWWUEE-UHFFFAOYSA-N
SMILES
O=C(NCC(F)F)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)c(F)n1
Aliases
BDBM628447 (preferred) N-(2,2-difluoroethyl)-6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM628447 (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:BDBM628447 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628447 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(F)F)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031380/BDB031380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031380/BDB031380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031380/BDB031380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031380/BDB031380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031380/BDB031380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628447 IC50 12 nM High DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628447 IC50 12 nM High DOI: 10.7270/Q2251PB3 1