< Back to small molecule database

Parp-1-IN-23

E3L064722
Internal ID: BDB064722
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064722/BDB064722.sdf
Basic Properties
Compound ID
E3L064722
Internal ID
BDB064722
Molecular formula
C22H18BrN3O5S
Molecular weight
516.373000
Exact mass
515.015054
XLogP
4.1760
TPSA
124.3700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 8.50000000 nM
3 activity record(s) imported
InChIKey
FWZXLBLAODSAKH-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1ccccc1C
Aliases
BDBM50638267 (preferred) Parp-1-IN-23 (source_name) BDBM50638267 (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:BDBM50638267 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638267 Open - 10.7270/Q2TM7GRK PMID: 38776379
PubChem CID172638530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1ccccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064722/BDB064722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064722/BDB064722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064722/BDB064722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064722/BDB064722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064722/BDB064722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638267 IC50 8.5 nM Very high DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638267 IC50 12 nM High DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638267 Kd 56 nM High DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1