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BDBM50082300

E3L045506
Internal ID: BDB045506
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045506/BDB045506.sdf
Basic Properties
Compound ID
E3L045506
Internal ID
BDB045506
Molecular formula
C16H12N4O
Molecular weight
276.299000
Exact mass
276.101111
XLogP
2.7353
TPSA
70.1400
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 152.00000000 nM
1 activity record(s) imported
InChIKey
PHDOILWGNAVLBO-UHFFFAOYSA-N
SMILES
Cc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
Aliases
BDBM50082300 (preferred) 11-(4-Methylphenyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM50082300 (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:BDBM50082300 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50082300 Open - 10.1016/j.bmcl.2015.04.013 PMID: 25899312
PubChem CID136934854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045506/BDB045506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045506/BDB045506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045506/BDB045506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045506/BDB045506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045506/BDB045506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50082300 IC50 152 nM Moderate DOI: 10.1016/j.bmcl.2015.04.013
PMID: 25899312 		1