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BDBM50605351

E3L062731
Internal ID: BDB062731
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062731/BDB062731.sdf
Basic Properties
Compound ID
E3L062731
Internal ID
BDB062731
Molecular formula
C28H29F3N6O2
Molecular weight
538.574000
Exact mass
538.230409
XLogP
5.3051
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 0.02900000 nM
1 activity record(s) imported
InChIKey
ZHJGXPCMCSZPPK-QGZVFWFLSA-N
SMILES
CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50605351 (preferred) 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605351 (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:BDBM50605351 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605351 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168277456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062731/BDB062731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062731/BDB062731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062731/BDB062731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062731/BDB062731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062731/BDB062731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605351 Ki 0.029 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1