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BDBM50120276

E3L046061
Internal ID: BDB046061
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046061/BDB046061.sdf
Basic Properties
Compound ID
E3L046061
Internal ID
BDB046061
Molecular formula
C24H25N3O4
Molecular weight
419.481000
Exact mass
419.184506
XLogP
2.5188
TPSA
101.0300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
XYMUWEHPUPEGET-UHFFFAOYSA-N
SMILES
CC(CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2
Aliases
BDBM50120276 (preferred) 3-(2,4-Dioxo-3,4,5,6,7,8-hexahydro-2H-quinazolin-1-yl)-N-(2-naphthalen-2-yl-2-oxo-ethyl)-butyramide (source_name) BDBM50120276 (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:BDBM50120276 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120276 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44337964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046061/BDB046061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046061/BDB046061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046061/BDB046061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046061/BDB046061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046061/BDB046061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120276 IC50 >5000 nM Low DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1