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BDBM50605347

E3L062727
Internal ID: BDB062727
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062727/BDB062727.sdf
Basic Properties
Compound ID
E3L062727
Internal ID
BDB062727
Molecular formula
C27H27F3N6O
Molecular weight
508.548000
Exact mass
508.219844
XLogP
4.8150
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
IEGWXZPIWMLBRP-UHFFFAOYSA-N
SMILES
CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
Aliases
BDBM50605347 (preferred) 2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605347 (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:BDBM50605347 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605347 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168271568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062727/BDB062727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062727/BDB062727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062727/BDB062727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062727/BDB062727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062727/BDB062727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605347 Ki <0.02 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1