< Back to small molecule database

BDBM50605331

E3L062711
Internal ID: BDB062711
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062711/BDB062711.sdf
Basic Properties
Compound ID
E3L062711
Internal ID
BDB062711
Molecular formula
C29H31F3N6O3
Molecular weight
568.600000
Exact mass
568.240974
XLogP
4.4723
TPSA
90.3000
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
XQKWUJVZVJKWFS-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc3c2CCN(Cc2cc(OC)cc(OC)c2)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50605331 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605331 (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:BDBM50605331 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605331 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168281603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc3c2CCN(Cc2cc(OC)cc(OC)c2)C3=O)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062711/BDB062711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062711/BDB062711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062711/BDB062711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062711/BDB062711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062711/BDB062711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605331 Ki <0.02 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1