< Back to small molecule database

BDBM50592257

E3L061992
Internal ID: BDB061992
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061992/BDB061992.sdf
Basic Properties
Compound ID
E3L061992
Internal ID
BDB061992
Molecular formula
C22H26N4O4
Molecular weight
410.474000
Exact mass
410.195405
XLogP
3.3492
TPSA
119.4700
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 245.00000000 nM
1 activity record(s) imported
InChIKey
SFKPULXMQSKGAS-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(-c3ccc(OCCCCCCCC(=O)NO)cc3)nc12
Aliases
BDBM50592257 (preferred) 2-[4-[8-(Hydroxyamino)-8-oxooctoxy]phenyl]indazole-7-carboxamide (source_name) BDBM50592257 (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:BDBM50592257 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592257 Open - 10.7270/Q22F7SD8 PMID: 35643262
PubChem CID168273233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccc(OCCCCCCCC(=O)NO)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061992/BDB061992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061992/BDB061992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061992/BDB061992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061992/BDB061992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061992/BDB061992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592257 IC50 245 nM Moderate DOI: 10.7270/Q22F7SD8
PMID: 35643262 		1