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US10844044, Example 278

E3L019838
Internal ID: BDB019838
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019838/BDB019838.sdf
Basic Properties
Compound ID
E3L019838
Internal ID
BDB019838
Molecular formula
C30H33F4N5O2
Molecular weight
571.619000
Exact mass
571.257038
XLogP
6.3205
TPSA
83.2400
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 0.34000000 nM
1 activity record(s) imported
InChIKey
QHERLUOFQGCXST-SANMLTNESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(CN3CCOC3=N)cc(-c3cn(CC(C)C)nc3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473205 (preferred) US10844044, Example 278 (source_name) BDBM473205 (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:BDBM473205 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473205 Open - 10.7270/Q21R6TKB
PubChem CID146456151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(CN3CCOC3=N)cc(-c3cn(CC(C)C)nc3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019838/BDB019838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019838/BDB019838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019838/BDB019838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019838/BDB019838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019838/BDB019838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473205 Ki 0.34 nM Very high DOI: 10.7270/Q21R6TKB 1