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Irdabisant

E3L053573
Internal ID: BDB053573
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053573/BDB053573.sdf
Basic Properties
Compound ID
E3L053573
Internal ID
BDB053573
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
2.6901
TPSA
58.2200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
XUKROCVZGZNGSI-CQSZACIVSA-N
SMILES
C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
Aliases
BDBM50350021 (preferred) Irdabisant (source_name) BDBM50350021 (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:BDBM50350021 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350021 Open - 10.1021/jm200401v PMID: 21634396
PubChem CID25070031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053573/BDB053573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053573/BDB053573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053573/BDB053573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053573/BDB053573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053573/BDB053573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350021 IC50 >30000 nM Low DOI: 10.1021/jm200401v
PMID: 21634396 		1