< Back to small molecule database

US10844044, Example 118

E3L019928
Internal ID: BDB019928
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019928/BDB019928.sdf
Basic Properties
Compound ID
E3L019928
Internal ID
BDB019928
Molecular formula
C30H36N6O3
Molecular weight
528.657000
Exact mass
528.284889
XLogP
4.6971
TPSA
99.0900
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 0.83000000 nM
1 activity record(s) imported
InChIKey
DTMLAZNGBSUUKA-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)c1
Aliases
BDBM473297 (preferred) US10844044, Example 118 (source_name) BDBM473297 (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:BDBM473297 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473297 Open - 10.7270/Q21R6TKB
PubChem CID146455920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccnn3C(C)C)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019928/BDB019928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019928/BDB019928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019928/BDB019928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019928/BDB019928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019928/BDB019928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473297 Ki 0.83 nM Very high DOI: 10.7270/Q21R6TKB 1