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BDBM50445842

E3L056501
Internal ID: BDB056501
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056501/BDB056501.sdf
Basic Properties
Compound ID
E3L056501
Internal ID
BDB056501
Molecular formula
C17H14FN3O3
Molecular weight
327.315000
Exact mass
327.101920
XLogP
1.8577
TPSA
83.9600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1520.00000000 nM
1 activity record(s) imported
InChIKey
BDIYOLJSIVGYCD-UHFFFAOYSA-N
SMILES
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1F
Aliases
BDBM50445842 (preferred) 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(2-fluorophenyl)propanamide (source_name) BDBM50445842 (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:BDBM50445842 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445842 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID17517933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056501/BDB056501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056501/BDB056501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056501/BDB056501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056501/BDB056501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056501/BDB056501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445842 IC50 1520 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1