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US10844044, Example 102

E3L019864
Internal ID: BDB019864
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019864/BDB019864.sdf
Basic Properties
Compound ID
E3L019864
Internal ID
BDB019864
Molecular formula
C29H33FN6O
Molecular weight
500.622000
Exact mass
500.269988
XLogP
5.1274
TPSA
80.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
DHSTYPXBBFXIMB-MHZLTWQESA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)ccc1F
Aliases
BDBM473231 (preferred) US10844044, Example 102 (source_name) BDBM473231 (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:BDBM473231 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473231 Open - 10.7270/Q21R6TKB
PubChem CID146456214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019864/BDB019864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019864/BDB019864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019864/BDB019864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019864/BDB019864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019864/BDB019864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473231 Ki 0.32 nM Very high DOI: 10.7270/Q21R6TKB 1