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BDBM50520141

E3L059004
Internal ID: BDB059004
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059004/BDB059004.sdf
Basic Properties
Compound ID
E3L059004
Internal ID
BDB059004
Molecular formula
C29H28FN3O4
Molecular weight
501.558000
Exact mass
501.206385
XLogP
4.9391
TPSA
80.6900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Kd < 0.02000000 nM
1 activity record(s) imported
InChIKey
UEMUOVAYMDAREG-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCc3c(cc(Cn4ccoc4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Aliases
BDBM50520141 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-[(2-imino-1,3-oxazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50520141 (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:BDBM50520141 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520141 Open - 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID153572353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCc3c(cc(Cn4ccoc4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059004/BDB059004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059004/BDB059004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059004/BDB059004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059004/BDB059004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059004/BDB059004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520141 Kd <0.02 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1