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BDBM50445841

E3L056500
Internal ID: BDB056500
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056500/BDB056500.sdf
Basic Properties
Compound ID
E3L056500
Internal ID
BDB056500
Molecular formula
C18H17N3O4
Molecular weight
339.351000
Exact mass
339.121906
XLogP
1.7326
TPSA
104.1900
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
CXZGLFLNQFDSBJ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1
Aliases
BDBM50445841 (preferred) 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(2-hydroxy-4-methylphenyl)propanamide (source_name) BDBM50445841 (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:BDBM50445841 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445841 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID25589747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056500/BDB056500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056500/BDB056500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056500/BDB056500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056500/BDB056500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056500/BDB056500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445841 IC50 350 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1