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US10844044, Example 181

E3L020174
Internal ID: BDB020174
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020174/BDB020174.sdf
Basic Properties
Compound ID
E3L020174
Internal ID
BDB020174
Molecular formula
C25H29FN4O2
Molecular weight
436.531000
Exact mass
436.227454
XLogP
4.0817
TPSA
72.0400
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.35000000 nM
1 activity record(s) imported
InChIKey
DMKJPVBQLQJSPA-KRWDZBQOSA-N
SMILES
Cc1cc([C@H](C)NC(=O)c2cc(Cn3ccn(C)c3=N)cc(OCC3CC3)c2)ccc1F
Aliases
BDBM473553 (preferred) US10844044, Example 181 (source_name) BDBM473553 (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:BDBM473553 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473553 Open - 10.7270/Q21R6TKB
PubChem CID146455773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H](C)NC(=O)c2cc(Cn3ccn(C)c3=N)cc(OCC3CC3)c2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020174/BDB020174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020174/BDB020174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020174/BDB020174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020174/BDB020174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020174/BDB020174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473553 Ki 0.35 nM Very high DOI: 10.7270/Q21R6TKB 1