< Back to small molecule database

Itareparib

E3L019535
Internal ID: BDB019535
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB019535/BDB019535.sdf
Basic Properties
Compound ID
E3L019535
Internal ID
BDB019535
Molecular formula
C20H26FN3O2
Molecular weight
359.445000
Exact mass
359.200905
XLogP
2.6775
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd < 10.00000000 nM
2 activity record(s) imported
InChIKey
FKYQTFXJWMLOJE-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCCCC3)CC1)C2
Aliases
BDBM466548 (preferred) Itareparib (source_name) BDBM466548 (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:BDBM466548 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM466548 Open - 10.7270/Q2BP05VW; 10.7270/Q20G3PCS
PubChem CID73774960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCCCC3)CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019535/BDB019535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019535/BDB019535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019535/BDB019535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019535/BDB019535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019535/BDB019535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM466548 Kd <10 nM Very high DOI: 10.7270/Q20G3PCS 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM466548 Kd <10 nM Very high DOI: 10.7270/Q2BP05VW 1