< Back to small molecule database

US11319299, Example 516

E3L026100
Internal ID: BDB026100
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026100/BDB026100.sdf
Basic Properties
Compound ID
E3L026100
Internal ID
BDB026100
Molecular formula
C30H35F3N6O3
Molecular weight
584.643000
Exact mass
584.272274
XLogP
4.1417
TPSA
82.9400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
GUMGGQGWDFBAJZ-RBUKOAKNSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CCO1
Aliases
BDBM553440 (preferred) US11319299, Example 516 (source_name) BDBM553440 (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:BDBM553440 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553440 Open - 10.7270/Q27W6GD6
PubChem CID137377171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026100/BDB026100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026100/BDB026100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026100/BDB026100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026100/BDB026100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026100/BDB026100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553440 Kd 4 nM Very high DOI: 10.7270/Q27W6GD6 1