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US11319299, Example 464

E3L026050
Internal ID: BDB026050
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026050/BDB026050.sdf
Basic Properties
Compound ID
E3L026050
Internal ID
BDB026050
Molecular formula
C28H32F4N8O2
Molecular weight
588.610000
Exact mass
588.258435
XLogP
2.8024
TPSA
98.6300
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 2.21000000 nM
1 activity record(s) imported
InChIKey
HNFLATTUKOKKPM-KRWDZBQOSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
Aliases
BDBM553389 (preferred) US11319299, Example 464 (source_name) BDBM553389 (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:BDBM553389 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553389 Open - 10.7270/Q27W6GD6
PubChem CID138551480 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(N4CCNCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026050/BDB026050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026050/BDB026050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026050/BDB026050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026050/BDB026050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026050/BDB026050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553389 Kd 2.21 nM Very high DOI: 10.7270/Q27W6GD6 1