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BDBM419826

E3L017706
Internal ID: BDB017706
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017706/BDB017706.sdf
Basic Properties
Compound ID
E3L017706
Internal ID
BDB017706
Molecular formula
C22H23FN6O
Molecular weight
406.465000
Exact mass
406.191738
XLogP
2.2784
TPSA
77.1500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
DTLOQEBCHBJBQH-GJZGRUSLSA-N
SMILES
O=c1[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3cnccn3)cc(F)c2c2c1CCCN2
Aliases
BDBM419826 (preferred) 10-fluoro-8-[[(1S,4S)-5-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419826 (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:BDBM419826 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419826 Open - 10.7270/Q2736T8M
PubChem CID124134782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3cnccn3)cc(F)c2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017706/BDB017706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017706/BDB017706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017706/BDB017706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017706/BDB017706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017706/BDB017706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419826 IC50 82 nM High DOI: 10.7270/Q2736T8M 1