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BDBM50631550

E3L064376
Internal ID: BDB064376
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064376/BDB064376.sdf
Basic Properties
Compound ID
E3L064376
Internal ID
BDB064376
Molecular formula
C31H28F3N7O2
Molecular weight
587.606000
Exact mass
587.225658
XLogP
5.0238
TPSA
97.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
SHGMSJNVTCKQHS-UHFFFAOYSA-N
SMILES
CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
Aliases
BDBM50631550 (preferred) 4-(7-((1H-Imidazol-1-YL)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-YL)-1-oxo-3,4-dihydroisoquinolin-2(1H)-YL)-6-ethyl-N-methylquinoline-8-carboxamide (source_name) BDBM50631550 (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:BDBM50631550 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631550 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID166449496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(C(=O)NC)c2nccc(N3CCc4c(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/BDB064376/BDB064376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064376/BDB064376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064376/BDB064376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064376/BDB064376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064376/BDB064376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631550 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1