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Azd-2461

E3L051100
Internal ID: BDB051100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051100/BDB051100.sdf
Basic Properties
Compound ID
E3L051100
Internal ID
BDB051100
Molecular formula
C22H22FN3O3
Molecular weight
395.434000
Exact mass
395.164520
XLogP
2.9040
TPSA
75.2900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.70000000 nM
4 activity record(s) imported
InChIKey
HYNBNUYQTQIHJK-UHFFFAOYSA-N
SMILES
COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50288530 (preferred) Azd-2461 (source_name) BDBM50288530 (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:BDBM50288530 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288530 Open - 10.1021/acs.jmedchem.8b00576; 10.7270/Q2WW7NNP; 10.7270/Q28D01JT; 10.1039/d3md00751k PMID: 29856625; 33129590; 27416328; 38516606
PubChem CID44199317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051100/BDB051100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051100/BDB051100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051100/BDB051100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051100/BDB051100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051100/BDB051100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288530 IC50 2.8 nM Very high DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288530 IC50 2 nM Very high DOI: 10.1039/d3md00751k
PMID: 38516606 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288530 IC50 1.7 nM Very high DOI: 10.1021/acs.jmedchem.8b00576
PMID: 29856625 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288530 IC50 5 nM Very high DOI: 10.7270/Q28D01JT
PMID: 27416328 		1