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US10844044, Example 155

E3L020073
Internal ID: BDB020073
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020073/BDB020073.sdf
Basic Properties
Compound ID
E3L020073
Internal ID
BDB020073
Molecular formula
C30H26Cl2F3N5O
Molecular weight
600.472000
Exact mass
599.146650
XLogP
7.4210
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
VLPHQBIZSYBWOX-SANMLTNESA-N
SMILES
N=c1n(Cc2cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)ccn1C1CC1
Aliases
BDBM473449 (preferred) US10844044, Example 155 (source_name) BDBM473449 (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:BDBM473449 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473449 Open - 10.7270/Q21R6TKB
PubChem CID146455760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=c1n(Cc2cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)cc(-c3cccnc3C(F)(F)F)c2)ccn1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020073/BDB020073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020073/BDB020073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020073/BDB020073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020073/BDB020073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020073/BDB020073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473449 Ki 1.4 nM Very high DOI: 10.7270/Q21R6TKB 1