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BDBM525667

E3L022568
Internal ID: BDB022568
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022568/BDB022568.sdf
Basic Properties
Compound ID
E3L022568
Internal ID
BDB022568
Molecular formula
C30H34F4N6O2
Molecular weight
586.634000
Exact mass
586.267937
XLogP
5.0212
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
KMZWIGDLQWYHNE-UHFFFAOYSA-N
SMILES
CN1CCN(c2ncc(-c3cc(CNC4CCCCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM525667 (preferred) N-[5-[5-[(cyclohexylamino)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)pyridin-3-yl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525667 (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:BDBM525667 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525667 Open - 10.7270/Q2C53Q0K
PubChem CID137376480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ncc(-c3cc(CNC4CCCCC4)ccc3F)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/BDB022568/BDB022568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022568/BDB022568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022568/BDB022568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022568/BDB022568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022568/BDB022568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525667 Kd 15 nM High DOI: 10.7270/Q2C53Q0K 1