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US11174250, Example 103

E3L022585
Internal ID: BDB022585
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022585/BDB022585.sdf
Basic Properties
Compound ID
E3L022585
Internal ID
BDB022585
Molecular formula
C30H33FN6O2
Molecular weight
528.632000
Exact mass
528.264903
XLogP
4.2053
TPSA
76.7300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
Kd > 200.00000000 nM
1 activity record(s) imported
InChIKey
IVRANXJUYMIUKO-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2nc3ccccc3[nH]2)CC1
Aliases
BDBM525685 (preferred) US11174250, Example 103 (source_name) BDBM525685 (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:BDBM525685 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525685 Open - 10.7270/Q2C53Q0K
PubChem CID138558106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022585/BDB022585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022585/BDB022585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022585/BDB022585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022585/BDB022585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022585/BDB022585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525685 Kd >200 nM Uncertain DOI: 10.7270/Q2C53Q0K 1