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US11319299, Example 313

E3L025911
Internal ID: BDB025911
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025911/BDB025911.sdf
Basic Properties
Compound ID
E3L025911
Internal ID
BDB025911
Molecular formula
C31H39F4N5O4
Molecular weight
621.676000
Exact mass
621.293818
XLogP
5.3485
TPSA
87.1200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
44 / 4
Activity summary
Kd unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
KNQZMPKRDSEDHL-KDURUIRLSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553249 (preferred) US11319299, Example 313 (source_name) BDBM553249 (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:BDBM553249 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553249 Open - 10.7270/Q27W6GD6
PubChem CID137376754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025911/BDB025911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025911/BDB025911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025911/BDB025911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025911/BDB025911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025911/BDB025911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553249 Kd 3.1 nM Very high DOI: 10.7270/Q27W6GD6 1