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BDBM50154752

E3L046987
Internal ID: BDB046987
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046987/BDB046987.sdf
Basic Properties
Compound ID
E3L046987
Internal ID
BDB046987
Molecular formula
C12H12N2O
Molecular weight
200.241000
Exact mass
200.094963
XLogP
1.6931
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
Ki unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
JRCJWEHAUDLWIE-UHFFFAOYSA-N
SMILES
Cc1cn2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154752 (preferred) 3-Methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154752 (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:BDBM50154752 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154752 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11252639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046987/BDB046987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046987/BDB046987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046987/BDB046987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046987/BDB046987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046987/BDB046987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154752 Ki 122 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1