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BDBM525603

E3L022506
Internal ID: BDB022506
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022506/BDB022506.sdf
Basic Properties
Compound ID
E3L022506
Internal ID
BDB022506
Molecular formula
C28H27F5N4O3
Molecular weight
562.539000
Exact mass
562.200332
XLogP
5.1318
TPSA
77.6700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
VXJQBCFPOAUKDT-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM525603 (preferred) N-[5-[5-(cyclopropylmethoxy)-2,4-difluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525603 (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:BDBM525603 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525603 Open - 10.7270/Q2C53Q0K
PubChem CID137376430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(OCC4CC4)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022506/BDB022506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022506/BDB022506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022506/BDB022506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022506/BDB022506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022506/BDB022506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525603 Kd 19 nM High DOI: 10.7270/Q2C53Q0K 1