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BDBM50605337

E3L062717
Internal ID: BDB062717
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062717/BDB062717.sdf
Basic Properties
Compound ID
E3L062717
Internal ID
BDB062717
Molecular formula
C29H30F3N5O3
Molecular weight
553.585000
Exact mass
553.230074
XLogP
5.1288
TPSA
74.4100
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 0.02800000 nM
1 activity record(s) imported
InChIKey
RFAXXFXKTBIANZ-UHFFFAOYSA-N
SMILES
CCc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1cc(OC)cc(OC)c1)C2=O
Aliases
BDBM50605337 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-7-[(2-ethylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605337 (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:BDBM50605337 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605337 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168287350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nccn1Cc1cc2c(c(-c3cn(C)nc3C(F)(F)F)c1)CCN(Cc1cc(OC)cc(OC)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062717/BDB062717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062717/BDB062717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062717/BDB062717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062717/BDB062717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062717/BDB062717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605337 Ki 0.028 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1