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US10844044, Example 171

E3L020136
Internal ID: BDB020136
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020136/BDB020136.sdf
Basic Properties
Compound ID
E3L020136
Internal ID
BDB020136
Molecular formula
C26H23F5N6O
Molecular weight
530.501000
Exact mass
530.185350
XLogP
4.9078
TPSA
88.5900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
FJTGQDWTHWISJS-HNNXBMFYSA-N
SMILES
Cc1nc([C@H](C)NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cccnc3C(F)(F)F)c2F)ccc1F
Aliases
BDBM473513 (preferred) US10844044, Example 171 (source_name) BDBM473513 (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:BDBM473513 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473513 Open - 10.7270/Q21R6TKB
PubChem CID172636672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc([C@H](C)NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cccnc3C(F)(F)F)c2F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020136/BDB020136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020136/BDB020136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020136/BDB020136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020136/BDB020136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020136/BDB020136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473513 Ki 0.13 nM Very high DOI: 10.7270/Q21R6TKB 1