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BDBM50597849

E3L062323
Internal ID: BDB062323
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062323/BDB062323.sdf
Basic Properties
Compound ID
E3L062323
Internal ID
BDB062323
Molecular formula
C25H23N3O6
Molecular weight
461.474000
Exact mass
461.158685
XLogP
3.1640
TPSA
125.7600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4600.00000000 nM
3 activity record(s) imported
InChIKey
NQBBGPWFKFVWGM-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
Aliases
BDBM50597849 (preferred) 2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]ethoxy]benzamide (source_name) BDBM50597849 (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:BDBM50597849 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597849 Open - 10.7270/Q2PV6QK1; 10.7270/Q29P35PG; 10.7270/Q2Z60T8W PMID: 33616410; 34998039; 36512711
PubChem CID168296231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062323/BDB062323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062323/BDB062323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062323/BDB062323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062323/BDB062323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062323/BDB062323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50597849 IC50 4600 nM Low DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50597849 IC50 4600 nM Low DOI: 10.7270/Q2PV6QK1
PMID: 33616410 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50597849 IC50 4600 nM Low DOI: 10.7270/Q29P35PG
PMID: 34998039 		1