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BDBM185816

E3L007876
Internal ID: BDB007876
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007876/BDB007876.sdf
Basic Properties
Compound ID
E3L007876
Internal ID
BDB007876
Molecular formula
C27H30N4O4
Molecular weight
474.561000
Exact mass
474.226705
XLogP
2.9359
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 20200.00000000 nM
2 activity record(s) imported
InChIKey
DUCZLEBAUSAZOC-NRFANRHFSA-N
SMILES
COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1C
Aliases
BDBM185816 (preferred) 2-[[(3S)-3-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1H-cyclohepta[d]imidazol-4-one (source_name) BDBM185816 (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:BDBM185816 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185816 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID89375779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5ccccc(=O)c5[nH]4)C3=O)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007876/BDB007876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007876/BDB007876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007876/BDB007876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007876/BDB007876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007876/BDB007876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185816 IC50 20200 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185816 IC50 20200 nM Low DOI: 10.7270/Q2QN65J6 1