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BDBM50631538

E3L064364
Internal ID: BDB064364
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064364/BDB064364.sdf
Basic Properties
Compound ID
E3L064364
Internal ID
BDB064364
Molecular formula
C29H29F3N6O3
Molecular weight
566.584000
Exact mass
566.225323
XLogP
5.2231
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
CWWDKVDXNLGSHY-VWLOTQADSA-N
SMILES
CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50631538 (preferred) 4-[(S)-cyclopropyl-(4-methoxypyridin-2-yl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631538 (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:BDBM50631538 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631538 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID155369529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064364/BDB064364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064364/BDB064364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064364/BDB064364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064364/BDB064364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064364/BDB064364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631538 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1