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3-Methoxybenzamide

E3L045849
Internal ID: BDB045849
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045849/BDB045849.sdf
Basic Properties
Compound ID
E3L045849
Internal ID
BDB045849
Molecular formula
C8H9NO2
Molecular weight
151.165000
Exact mass
151.063329
XLogP
0.7941
TPSA
52.3200
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
11 / 1
Activity summary
IC50 unknown 17000.00000000 nM
2 activity record(s) imported
InChIKey
VKPLPDIMEREJJF-UHFFFAOYSA-N
SMILES
COc1cccc(C(N)=O)c1
Aliases
BDBM50106188 (preferred) 3-Methoxybenzamide (source_name) BDBM50106188 (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:BDBM50106188 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106188 Open - 10.1021/jm010116l; 10.7270/Q2JS9VNS PMID: 11689065; 32717529
PubChem CID98487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(N)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045849/BDB045849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045849/BDB045849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045849/BDB045849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045849/BDB045849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045849/BDB045849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106188 IC50 17000 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106188 IC50 30000 nM Low DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1