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US11174250, Example 42

E3L022526
Internal ID: BDB022526
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022526/BDB022526.sdf
Basic Properties
Compound ID
E3L022526
Internal ID
BDB022526
Molecular formula
C36H45F6N5O2Si
Molecular weight
721.863000
Exact mass
721.324672
XLogP
8.2951
TPSA
69.7300
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 5.00000000 nM
4 activity record(s) imported
InChIKey
HGPCPTVSTUVIQI-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CNC4CCC(F)(F)CC4)ccc3F)cc2NC(=O)c2cnc(OCC[Si](C)(C)C)cc2C(F)(F)F)CC1
Aliases
BDBM525624 (preferred) US11174250, Example 42 (source_name) BDBM525624 (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:BDBM525624 medium
; target=WD repeat-containing protein 5; Histone-lysine N-methyltransferase 2A
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525624 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525624 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525624 Open - 10.7270/Q2C53Q0K
PubChem CID141655775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CNC4CCC(F)(F)CC4)ccc3F)cc2NC(=O)c2cnc(OCC[Si](C)(C)C)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022526/BDB022526.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022526/BDB022526.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022526/BDB022526.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022526/BDB022526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022526/BDB022526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525624 IC50 2280 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525624 IC50 2280 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525624 IC50 2280 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525624 Kd 5 nM Very high DOI: 10.7270/Q2C53Q0K 1