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5-Iodo-6-amino-1,2-benzopyrone

E3L001012
Internal ID: BDB001012
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001012/BDB001012.sdf
Basic Properties
Compound ID
E3L001012
Internal ID
BDB001012
Molecular formula
C9H6INO2
Molecular weight
287.056000
Exact mass
286.944326
XLogP
1.9798
TPSA
56.2300
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 8511.00000000 nM
1 activity record(s) imported
InChIKey
WWRAFPGUBABZSD-UHFFFAOYSA-N
SMILES
Nc1ccc2oc(=O)ccc2c1I
Aliases
BDBM27505 (preferred) 5-Iodo-6-amino-1,2-benzopyrone (source_name) BDBM27505 (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:BDBM27505 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27505 Open - 10.1124/mol.108.048751 PMID: 18809672
PubChem CID72356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2oc(=O)ccc2c1I keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001012/BDB001012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001012/BDB001012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001012/BDB001012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001012/BDB001012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001012/BDB001012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27505 IC50 8511 nM Low DOI: 10.1124/mol.108.048751
PMID: 18809672 		1