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BDBM50306261

E3L051655
Internal ID: BDB051655
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051655/BDB051655.sdf
Basic Properties
Compound ID
E3L051655
Internal ID
BDB051655
Molecular formula
C18H21N3O3
Molecular weight
327.384000
Exact mass
327.158292
XLogP
0.8667
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
HKPNOYFEQNVNLD-MLCCFXAWSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O
Aliases
BDBM50306261 (preferred) 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50306261 (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:BDBM50306261 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306261 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID46226102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2C1CNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051655/BDB051655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051655/BDB051655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051655/BDB051655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051655/BDB051655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051655/BDB051655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306261 IC50 14 nM High DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306261 EC50 2800 nM Low DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1