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Azd9574

E3L064537
Internal ID: BDB064537
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064537/BDB064537.sdf
Basic Properties
Compound ID
E3L064537
Internal ID
BDB064537
Molecular formula
C21H22F2N6O2
Molecular weight
428.443000
Exact mass
428.177230
XLogP
1.5865
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 0.60200000 nM
2 activity record(s) imported
InChIKey
WXRCLFFPZXJCLS-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1
Aliases
BDBM50635713 (preferred) Azd9574 (source_name) BDBM50635713 (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:BDBM50635713 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635713 Open - 10.7270/Q25T3R88; 10.7270/Q2BC444G PMID: 38955347
PubChem CID162524593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064537/BDB064537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064537/BDB064537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064537/BDB064537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064537/BDB064537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064537/BDB064537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50635713 IC50 0.602 nM Very high DOI: 10.7270/Q25T3R88 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50635713 IC50 <5 nM Very high DOI: 10.7270/Q2BC444G
PMID: 38955347 		1