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3,5-dichloro-N-(2-chlorophenyl)-2-hydroxybenzamide

E3L053579
Internal ID: BDB053579
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053579/BDB053579.sdf
Basic Properties
Compound ID
E3L053579
Internal ID
BDB053579
Molecular formula
C13H8Cl3NO2
Molecular weight
316.571000
Exact mass
314.962062
XLogP
4.6047
TPSA
49.3300
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 500000.00000000 nM
1 activity record(s) imported
InChIKey
AYGAFOJXFHYZAC-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O
Aliases
BDBM50350108 (preferred) 3,5-dichloro-N-(2-chlorophenyl)-2-hydroxybenzamide (source_name) BDBM50350108 (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:BDBM50350108 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350108 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID53391638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053579/BDB053579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053579/BDB053579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053579/BDB053579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053579/BDB053579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053579/BDB053579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350108 IC50 500000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1