< Back to small molecule database

BDBM191147

E3L007943
Internal ID: BDB007943
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007943/BDB007943.sdf
Basic Properties
Compound ID
E3L007943
Internal ID
BDB007943
Molecular formula
C24H30N4O4
Molecular weight
438.528000
Exact mass
438.226705
XLogP
1.8684
TPSA
104.3900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1080.00000000 nM
1 activity record(s) imported
InChIKey
UTGVEYXWHNPJKF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
Aliases
BDBM191147 (preferred) 2-(4-(4-Methoxybenzoyl)piperidin-1-yl)-N-((4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)methyl)acetamide (source_name) BDBM191147 (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:BDBM191147 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191147 Open - 10.7270/Q20P0XTF
PubChem CID136237320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007943/BDB007943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007943/BDB007943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007943/BDB007943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007943/BDB007943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007943/BDB007943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191147 IC50 1080 nM Low DOI: 10.7270/Q20P0XTF 1