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BDBM50631540

E3L064366
Internal ID: BDB064366
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064366/BDB064366.sdf
Basic Properties
Compound ID
E3L064366
Internal ID
BDB064366
Molecular formula
C28H23F3N6O2
Molecular weight
532.526000
Exact mass
532.183459
XLogP
5.1104
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Ki unknown 0.02000000 nM
1 activity record(s) imported
InChIKey
OHQJCMRWBTXWPF-UHFFFAOYSA-N
SMILES
COc1cnc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
Aliases
BDBM50631540 (preferred) 7-(Imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50631540 (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:BDBM50631540 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631540 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID167314447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc2cccc(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/BDB064366/BDB064366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064366/BDB064366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064366/BDB064366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064366/BDB064366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064366/BDB064366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631540 Ki 0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1