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BDBM50131006

E3L046335
Internal ID: BDB046335
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046335/BDB046335.sdf
Basic Properties
Compound ID
E3L046335
Internal ID
BDB046335
Molecular formula
C17H19N3O2
Molecular weight
297.358000
Exact mass
297.147727
XLogP
1.1648
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
HRTGDXVRUXSCON-AWEZNQCLSA-N
SMILES
O=C([C@@H]1CCCN1)N1CCc2c([nH]c(=O)c3ccccc23)C1
Aliases
BDBM50131006 (preferred) 3-(Pyrrolidine-2-carbonyl)-1,3,4,5-tetrahydro-2H-benzo[c][1,7]naphthyridin-6-one (source_name) BDBM50131006 (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:BDBM50131006 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131006 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID44318206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@@H]1CCCN1)N1CCc2c([nH]c(=O)c3ccccc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046335/BDB046335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046335/BDB046335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046335/BDB046335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046335/BDB046335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046335/BDB046335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131006 IC50 31 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1