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AG-14361

E3L046143
Internal ID: BDB046143
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046143/BDB046143.sdf
Basic Properties
Compound ID
E3L046143
Internal ID
BDB046143
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
2.5083
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
SEKJSSBJKFLZIT-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
Aliases
BDBM50122776 (preferred) AG-14361 (source_name) BDBM50122776 (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:BDBM50122776 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122776 Open - 10.1021/jm0255769 PMID: 12519059
PubChem CID9840076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046143/BDB046143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046143/BDB046143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046143/BDB046143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046143/BDB046143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046143/BDB046143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50122776 Ki 5.8 nM Very high DOI: 10.1021/jm0255769
PMID: 12519059 		1