< Back to small molecule database

US10807959, Example 94

E3L019664
Internal ID: BDB019664
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019664/BDB019664.sdf
Basic Properties
Compound ID
E3L019664
Internal ID
BDB019664
Molecular formula
C25H23F4N5O2
Molecular weight
501.484000
Exact mass
501.178788
XLogP
4.5220
TPSA
88.5000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
RHTGRUUBNOQISB-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)cc3C(F)(F)F)n2)c1
Aliases
BDBM468824 (preferred) US10807959, Example 94 (source_name) BDBM468824 (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:BDBM468824 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468824 Open - 10.7270/Q26Q219X
PubChem CID146370731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)cc3C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019664/BDB019664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019664/BDB019664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019664/BDB019664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019664/BDB019664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019664/BDB019664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468824 Ki 1.2 nM Very high DOI: 10.7270/Q26Q219X 1