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BDBM50130576

E3L046285
Internal ID: BDB046285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046285/BDB046285.sdf
Basic Properties
Compound ID
E3L046285
Internal ID
BDB046285
Molecular formula
C18H18N4O
Molecular weight
306.369000
Exact mass
306.148061
XLogP
1.9690
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
JHMMKZPBWFIZNP-VXGBXAGGSA-N
SMILES
CN1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130576 (preferred) 2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5H-benzo[c][1,5]naphthyridin-6-one (source_name) BDBM50130576 (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:BDBM50130576 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130576 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID44336824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046285/BDB046285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046285/BDB046285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046285/BDB046285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046285/BDB046285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046285/BDB046285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130576 IC50 51 nM High DOI: 10.1021/jm030109s
PMID: 12825952 		1