< Back to small molecule database

US10807959, Example 157

E3L019691
Internal ID: BDB019691
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019691/BDB019691.sdf
Basic Properties
Compound ID
E3L019691
Internal ID
BDB019691
Molecular formula
C28H30N4O4
Molecular weight
486.572000
Exact mass
486.226705
XLogP
4.3023
TPSA
98.5000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
ZIGHYWSPTIECGR-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3cccc(CO)c3)n2)c1
Aliases
BDBM468851 (preferred) US10807959, Example 157 (source_name) BDBM468851 (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:BDBM468851 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468851 Open - 10.7270/Q26Q219X
PubChem CID146370776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3cccc(CO)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019691/BDB019691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019691/BDB019691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019691/BDB019691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019691/BDB019691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019691/BDB019691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468851 Ki 27 nM High DOI: 10.7270/Q26Q219X 1