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BDBM50631545

E3L064371
Internal ID: BDB064371
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064371/BDB064371.sdf
Basic Properties
Compound ID
E3L064371
Internal ID
BDB064371
Molecular formula
C30H30F3N5O3
Molecular weight
565.596000
Exact mass
565.230074
XLogP
5.5799
TPSA
74.4100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 0.02000000 nM
1 activity record(s) imported
InChIKey
IGAOEWLHZMAHFW-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(N1CCOc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
Aliases
BDBM50631545 (preferred) BDBM50631545 (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:BDBM50631545 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631545 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(N1CCOc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064371/BDB064371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064371/BDB064371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064371/BDB064371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064371/BDB064371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064371/BDB064371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631545 Ki 0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1