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US10844044, Example 161

E3L020096
Internal ID: BDB020096
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020096/BDB020096.sdf
Basic Properties
Compound ID
E3L020096
Internal ID
BDB020096
Molecular formula
C28H27Cl2F3N6O
Molecular weight
591.465000
Exact mass
590.157550
XLogP
6.4445
TPSA
80.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
QDZRJBVVJJUHAF-DEOSSOPVSA-N
SMILES
CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)c2)c(C(F)(F)F)n1
Aliases
BDBM473473 (preferred) US10844044, Example 161 (source_name) BDBM473473 (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:BDBM473473 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473473 Open - 10.7270/Q21R6TKB
PubChem CID146456472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)c2)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020096/BDB020096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020096/BDB020096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020096/BDB020096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020096/BDB020096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020096/BDB020096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473473 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1