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US11319299, Example 621

E3L026196
Internal ID: BDB026196
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026196/BDB026196.sdf
Basic Properties
Compound ID
E3L026196
Internal ID
BDB026196
Molecular formula
C27H31F3N6O3S
Molecular weight
576.645000
Exact mass
576.213045
XLogP
3.8147
TPSA
82.9400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 4.84000000 nM
1 activity record(s) imported
InChIKey
XMZRSQJISAITCD-INIZCTEOSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
Aliases
BDBM553536 (preferred) US11319299, Example 621 (source_name) BDBM553536 (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:BDBM553536 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553536 Open - 10.7270/Q27W6GD6
PubChem CID138551620 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(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026196/BDB026196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026196/BDB026196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026196/BDB026196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026196/BDB026196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026196/BDB026196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553536 Kd 4.84 nM Very high DOI: 10.7270/Q27W6GD6 1