< Back to small molecule database

BDBM50605334

E3L062714
Internal ID: BDB062714
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062714/BDB062714.sdf
Basic Properties
Compound ID
E3L062714
Internal ID
BDB062714
Molecular formula
C28H27F3N4O3
Molecular weight
524.543000
Exact mass
524.203525
XLogP
5.1714
TPSA
61.5200
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki > 6.70000000 nM
1 activity record(s) imported
InChIKey
OINVJVRDEFGPHI-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCc3c(cc(Cn4cccc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
Aliases
BDBM50605334 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(pyrrol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605334 (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:BDBM50605334 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605334 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168291877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCc3c(cc(Cn4cccc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062714/BDB062714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062714/BDB062714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062714/BDB062714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062714/BDB062714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062714/BDB062714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605334 Ki >6.7 nM Uncertain DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1