< Back to small molecule database

US10844044, Example 258

E3L020121
Internal ID: BDB020121
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020121/BDB020121.sdf
Basic Properties
Compound ID
E3L020121
Internal ID
BDB020121
Molecular formula
C26H20F6N4O2
Molecular weight
534.460000
Exact mass
534.149045
XLogP
6.1995
TPSA
83.9100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
QWMUJAWZSYPVPB-HNNXBMFYSA-N
SMILES
C[C@H](NC(=O)c1cc(Cn2ccoc2=N)cc(-c2cccnc2C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
Aliases
BDBM473498 (preferred) US10844044, Example 258 (source_name) BDBM473498 (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:BDBM473498 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473498 Open - 10.7270/Q21R6TKB
PubChem CID146456369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)c1cc(Cn2ccoc2=N)cc(-c2cccnc2C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020121/BDB020121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020121/BDB020121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020121/BDB020121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020121/BDB020121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020121/BDB020121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473498 Ki 5.8 nM Very high DOI: 10.7270/Q21R6TKB 1