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US10844044, Example 339

E3L020075
Internal ID: BDB020075
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020075/BDB020075.sdf
Basic Properties
Compound ID
E3L020075
Internal ID
BDB020075
Molecular formula
C28H29F4N5O2
Molecular weight
543.565000
Exact mass
543.225738
XLogP
5.7078
TPSA
83.2400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
MOGMWQNFULMKHJ-VWLOTQADSA-N
SMILES
COc1cc([C@@H](NC(=O)c2cc(CN3CCCC3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473451 (preferred) US10844044, Example 339 (source_name) BDBM473451 (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:BDBM473451 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473451 Open - 10.7270/Q21R6TKB
PubChem CID146455877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](NC(=O)c2cc(CN3CCCC3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020075/BDB020075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020075/BDB020075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020075/BDB020075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020075/BDB020075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020075/BDB020075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473451 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1