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BDBM50427942

E3L055735
Internal ID: BDB055735
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055735/BDB055735.sdf
Basic Properties
Compound ID
E3L055735
Internal ID
BDB055735
Molecular formula
C28H35N5O4
Molecular weight
505.619000
Exact mass
505.268905
XLogP
1.5830
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 8890.00000000 nM
1 activity record(s) imported
InChIKey
NMRKBOTUPOLSGM-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(C(=O)CNC(=O)CCCN3CCc4cccc5c4C3CNC5=O)CC2)cc1
Aliases
BDBM50427942 (preferred) N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)butanamide (source_name) BDBM50427942 (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:BDBM50427942 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427942 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71606728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(C(=O)CNC(=O)CCCN3CCc4cccc5c4C3CNC5=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055735/BDB055735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055735/BDB055735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055735/BDB055735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055735/BDB055735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055735/BDB055735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427942 IC50 8890 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1