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BDBM755816

E3L039300
Internal ID: BDB039300
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039300/BDB039300.sdf
Basic Properties
Compound ID
E3L039300
Internal ID
BDB039300
Molecular formula
C22H24FN5O3
Molecular weight
425.464000
Exact mass
425.186318
XLogP
1.7660
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
FDHNEZVKSWWBGI-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3(CC3)O4)CC2)c(F)n1
Aliases
BDBM755816 (preferred) 6-fluoro-N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM755816 (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:BDBM755816 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755816 Open - 10.7270/Q2542T6X
PubChem CID169189520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3(CC3)O4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039300/BDB039300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039300/BDB039300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039300/BDB039300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039300/BDB039300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039300/BDB039300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM755816 IC50 <5 nM Very high DOI: 10.7270/Q2542T6X 1