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BDBM50630259

E3L064229
Internal ID: BDB064229
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064229/BDB064229.sdf
Basic Properties
Compound ID
E3L064229
Internal ID
BDB064229
Molecular formula
C23H21FN4O6
Molecular weight
468.441000
Exact mass
468.144513
XLogP
0.3346
TPSA
121.7800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
HTMPMXJFMOUCOQ-UHFFFAOYSA-N
SMILES
COC(=O)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Aliases
BDBM50630259 (preferred) Methyl 2-[4-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate (source_name) BDBM50630259 (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:BDBM50630259 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630259 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172459694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064229/BDB064229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064229/BDB064229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064229/BDB064229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064229/BDB064229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064229/BDB064229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630259 IC50 8.9 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1