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US10844044, Example 233

E3L020022
Internal ID: BDB020022
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020022/BDB020022.sdf
Basic Properties
Compound ID
E3L020022
Internal ID
BDB020022
Molecular formula
C27H22F5N3O2
Molecular weight
515.482000
Exact mass
515.163218
XLogP
6.3723
TPSA
71.0200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
ISSKJNNKHOGDIC-INIZCTEOSA-N
SMILES
Cc1cc(F)ccc1-c1cc(Cn2ccoc2=N)cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)c1
Aliases
BDBM473397 (preferred) US10844044, Example 233 (source_name) BDBM473397 (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:BDBM473397 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473397 Open - 10.7270/Q21R6TKB
PubChem CID146455742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)ccc1-c1cc(Cn2ccoc2=N)cc(C(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020022/BDB020022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020022/BDB020022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020022/BDB020022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020022/BDB020022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020022/BDB020022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473397 Ki 1.5 nM Very high DOI: 10.7270/Q21R6TKB 1