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BDBM50631544

E3L064370
Internal ID: BDB064370
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064370/BDB064370.sdf
Basic Properties
Compound ID
E3L064370
Internal ID
BDB064370
Molecular formula
C29H25F3N6O3
Molecular weight
562.552000
Exact mass
562.194023
XLogP
5.4666
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 0.02700000 nM
1 activity record(s) imported
InChIKey
HXBMBWNJVZICES-UHFFFAOYSA-N
SMILES
CCc1cc(OC)c2nccc(N3COc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
Aliases
BDBM50631544 (preferred) 3-(6-ethyl-8-methoxyquinolin-4-yl)-6-(imidazol-1-ylmethyl)-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2H-1,3-benzoxazin-4-one (source_name) BDBM50631544 (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:BDBM50631544 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631544 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID172445081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OC)c2nccc(N3COc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064370/BDB064370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064370/BDB064370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064370/BDB064370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064370/BDB064370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064370/BDB064370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631544 Ki 0.027 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1