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BDBM50130578

E3L046287
Internal ID: BDB046287
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046287/BDB046287.sdf
Basic Properties
Compound ID
E3L046287
Internal ID
BDB046287
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
1.6268
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
RVGWPUZNSHYBHH-GHMZBOCLSA-N
SMILES
O=c1[nH]c2ccc(N3C[C@H]4C[C@@H]3CN4)nc2c2ccccc12
Aliases
BDBM50130578 (preferred) 2-(2,5-Diaza-bicyclo[2.2.1]hept-2-yl)-5H-benzo[c][1,5]naphthyridin-6-one; Trifluoro-acetic acid anion (source_name) BDBM50130578 (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:BDBM50130578 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130578 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID11080006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(N3C[C@H]4C[C@@H]3CN4)nc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046287/BDB046287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046287/BDB046287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046287/BDB046287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046287/BDB046287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046287/BDB046287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130578 IC50 42 nM High DOI: 10.1021/jm030109s
PMID: 12825952 		1