< Back to small molecule database

BDBM628469

E3L031395
Internal ID: BDB031395
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031395/BDB031395.sdf
Basic Properties
Compound ID
E3L031395
Internal ID
BDB031395
Molecular formula
C23H23F2N5O3
Molecular weight
455.465000
Exact mass
455.176896
XLogP
1.9133
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
OBJSKDSGSDZNFH-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c5c(c(=O)[nH]c4c3)COC5)CC2)c(F)n1
Aliases
BDBM628469 (preferred) 6-fluoro-5-[4-[(9-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM628469 (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:BDBM628469 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628469 Open - 10.7270/Q2K93CPN
PubChem CID169302816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c5c(c(=O)[nH]c4c3)COC5)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031395/BDB031395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031395/BDB031395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031395/BDB031395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031395/BDB031395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031395/BDB031395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628469 IC50 4.3 nM Very high DOI: 10.7270/Q2K93CPN 1