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BDBM50631546

E3L064372
Internal ID: BDB064372
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064372/BDB064372.sdf
Basic Properties
Compound ID
E3L064372
Internal ID
BDB064372
Molecular formula
C30H30F3N5O4
Molecular weight
581.595000
Exact mass
581.224989
XLogP
5.5090
TPSA
83.6400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
FDCJPULEHRJDGT-VWLOTQADSA-N
SMILES
CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50631546 (preferred) 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631546 (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:BDBM50631546 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631546 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID155382193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064372/BDB064372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064372/BDB064372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064372/BDB064372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064372/BDB064372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064372/BDB064372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631546 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1