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IWR-1-endo

E3L043456
Internal ID: BDB043456
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043456/BDB043456.sdf
Basic Properties
Compound ID
E3L043456
Internal ID
BDB043456
Molecular formula
C25H19N3O3
Molecular weight
409.445000
Exact mass
409.142641
XLogP
3.7986
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 18750.00000000 nM
2 activity record(s) imported
InChIKey
ZGSXEXBYLJIOGF-ALFLXDJESA-N
SMILES
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
Aliases
BDBM50007583 (preferred) IWR-1-endo (source_name) BDBM50007583 (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:BDBM50007583 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50007583 Open - 10.7270/Q25X2F4D; 10.7270/Q27H1PK7 PMID: 33822624; 35306814
PubChem CID44483163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043456/BDB043456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043456/BDB043456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043456/BDB043456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043456/BDB043456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043456/BDB043456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50007583 IC50 >18750 nM Low DOI: 10.7270/Q25X2F4D
PMID: 33822624 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50007583 IC50 >18750 nM Low DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1