< Back to small molecule database

BDBM50597850

E3L062324
Internal ID: BDB062324
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062324/BDB062324.sdf
Basic Properties
Compound ID
E3L062324
Internal ID
BDB062324
Molecular formula
C25H20FN5O3
Molecular weight
457.465000
Exact mass
457.155018
XLogP
4.7647
TPSA
112.7600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
DCSUGHIXMFUMOQ-UHFFFAOYSA-N
SMILES
CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
Aliases
BDBM50597850 (preferred) BDBM50597850 (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:BDBM50597850 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597850 Open - 10.7270/Q29P35PG; 10.7270/Q27S7TF4 PMID: 34998039; 38823265
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062324/BDB062324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062324/BDB062324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062324/BDB062324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062324/BDB062324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062324/BDB062324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50597850 IC50 5 nM Very high DOI: 10.7270/Q29P35PG
PMID: 34998039 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50597850 IC50 5 nM Very high DOI: 10.7270/Q27S7TF4
PMID: 38823265 		1