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BDBM191150

E3L007946
Internal ID: BDB007946
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007946/BDB007946.sdf
Basic Properties
Compound ID
E3L007946
Internal ID
BDB007946
Molecular formula
C22H28N4O4
Molecular weight
412.490000
Exact mass
412.211055
XLogP
1.6064
TPSA
104.3900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
OQISZWBBYFLJCH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(C)c(C)c(=O)[nH]3)CC2)cc1
Aliases
BDBM191150 (preferred) N-((4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl)-2-(4-(4-methoxybenzoyl)piperidin-1-yl)acetamide (source_name) BDBM191150 (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:BDBM191150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191150 Open - 10.7270/Q20P0XTF
PubChem CID136237334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc(C)c(C)c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007946/BDB007946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007946/BDB007946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007946/BDB007946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007946/BDB007946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007946/BDB007946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191150 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1