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BDBM50631549

E3L064375
Internal ID: BDB064375
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064375/BDB064375.sdf
Basic Properties
Compound ID
E3L064375
Internal ID
BDB064375
Molecular formula
C29H29F3N6O2
Molecular weight
550.585000
Exact mass
550.230409
XLogP
5.2203
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
UNJHUGGXCYVFOK-VWLOTQADSA-N
SMILES
CCc1cnc2c(c1)[C@@H](N1CCOc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
Aliases
BDBM50631549 (preferred) 4-[(5S)-3-ethyl-5,6,7,8-tetrahydroquinolin-5-yl]-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631549 (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:BDBM50631549 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631549 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID172464232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cnc2c(c1)[C@@H](N1CCOc3c(cc(Cn4ccnc4)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/BDB064375/BDB064375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064375/BDB064375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064375/BDB064375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064375/BDB064375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064375/BDB064375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631549 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1