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US10844044, Example 150

E3L020053
Internal ID: BDB020053
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020053/BDB020053.sdf
Basic Properties
Compound ID
E3L020053
Internal ID
BDB020053
Molecular formula
C29H25Cl2F3N4O2
Molecular weight
589.445000
Exact mass
588.130666
XLogP
6.9498
TPSA
72.0400
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
ILEAUHIFGBSRKK-SANMLTNESA-N
SMILES
Cn1ccn(Cc2cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)cc(-c3ccc(F)cc3OC(F)F)c2)c1=N
Aliases
BDBM473429 (preferred) US10844044, Example 150 (source_name) BDBM473429 (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:BDBM473429 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473429 Open - 10.7270/Q21R6TKB
PubChem CID146456241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccn(Cc2cc(C(=O)N[C@H](c3ccc(Cl)c(Cl)c3)C3CC3)cc(-c3ccc(F)cc3OC(F)F)c2)c1=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020053/BDB020053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020053/BDB020053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020053/BDB020053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020053/BDB020053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020053/BDB020053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473429 Ki 0.13 nM Very high DOI: 10.7270/Q21R6TKB 1