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BDBM27494

E3L001001
Internal ID: BDB001001
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001001/BDB001001.sdf
Basic Properties
Compound ID
E3L001001
Internal ID
BDB001001
Molecular formula
C21H15N3O
Molecular weight
325.371000
Exact mass
325.121512
XLogP
4.3517
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
XBGUMYRMQKLELD-UHFFFAOYSA-N
SMILES
O=C1CCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32
Aliases
BDBM27494 (preferred) 2-[4-(Pyridin-2-yl)phenyl]-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-9-one (source_name) BDBM27494 (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:BDBM27494 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27494 Open - 10.1124/mol.108.048751 PMID: 18809672
PubChem CID25113762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001001/BDB001001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001001/BDB001001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001001/BDB001001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001001/BDB001001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001001/BDB001001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27494 IC50 15 nM High DOI: 10.1124/mol.108.048751
PMID: 18809672 		1