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BDBM50592471

E3L062002
Internal ID: BDB062002
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062002/BDB062002.sdf
Basic Properties
Compound ID
E3L062002
Internal ID
BDB062002
Molecular formula
C33H34N4O7
Molecular weight
598.656000
Exact mass
598.242749
XLogP
4.1839
TPSA
121.2200
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 17460.00000000 nM
1 activity record(s) imported
InChIKey
PWBYXAIWQPQYQN-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(=O)c2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1
Aliases
BDBM50592471 (preferred) 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoacetyl]-1-methylimidazol-2-yl]acetamide (source_name) BDBM50592471 (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:BDBM50592471 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592471 Open - 10.7270/Q20G3Q42 PMID: 35764034
PubChem CID168291925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(=O)c2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062002/BDB062002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062002/BDB062002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062002/BDB062002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062002/BDB062002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062002/BDB062002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592471 IC50 17460 nM Low DOI: 10.7270/Q20G3Q42
PMID: 35764034 		1