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2-(4-Methylphenoxy)acetamidine

E3L057227
Internal ID: BDB057227
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057227/BDB057227.sdf
Basic Properties
Compound ID
E3L057227
Internal ID
BDB057227
Molecular formula
C9H12N2O
Molecular weight
164.208000
Exact mass
164.094963
XLogP
1.3098
TPSA
59.1000
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
Ki unknown 589000.00000000 nM
1 activity record(s) imported
InChIKey
GNNCNKKBHNXZED-UHFFFAOYSA-N
SMILES
Cc1ccc(OCC(=N)N)cc1
Aliases
BDBM50465561 (preferred) 2-(4-Methylphenoxy)acetamidine (source_name) BDBM50465561 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50465561 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465561 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID13430822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=N)N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057227/BDB057227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057227/BDB057227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057227/BDB057227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057227/BDB057227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057227/BDB057227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465561 Ki 589000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1