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US10844044, Example 56

E3L020040
Internal ID: BDB020040
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020040/BDB020040.sdf
Basic Properties
Compound ID
E3L020040
Internal ID
BDB020040
Molecular formula
C26H25ClFN5O
Molecular weight
477.971000
Exact mass
477.173166
XLogP
4.7557
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
CBIKRUBKRFXACN-UHFFFAOYSA-N
SMILES
Cc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)n2)ccc1Cl
Aliases
BDBM473415 (preferred) US10844044, Example 56 (source_name) BDBM473415 (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:BDBM473415 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473415 Open - 10.7270/Q21R6TKB
PubChem CID146455738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)n2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020040/BDB020040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020040/BDB020040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020040/BDB020040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020040/BDB020040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020040/BDB020040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473415 Ki 1.2 nM Very high DOI: 10.7270/Q21R6TKB 1