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US11174250, Example 41

E3L022525
Internal ID: BDB022525
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022525/BDB022525.sdf
Basic Properties
Compound ID
E3L022525
Internal ID
BDB022525
Molecular formula
C31H33F5N4O2
Molecular weight
588.621000
Exact mass
588.252367
XLogP
5.7953
TPSA
48.0500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 55.00000000 nM
4 activity record(s) imported
InChIKey
BOVKVTDVQGJRCJ-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cc(-c3cc(CN4CCOCC4)ccc3F)ccc2N2CCN(C)CC2)cc(C(F)(F)F)c1F
Aliases
BDBM525623 (preferred) US11174250, Example 41 (source_name) BDBM525623 (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:BDBM525623 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:BDBM525623 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525623 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525623 Open - 10.7270/Q2C53Q0K
PubChem CID137376698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cc(-c3cc(CN4CCOCC4)ccc3F)ccc2N2CCN(C)CC2)cc(C(F)(F)F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022525/BDB022525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022525/BDB022525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022525/BDB022525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022525/BDB022525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022525/BDB022525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525623 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525623 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525623 IC50 >30000 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525623 Kd 55 nM High DOI: 10.7270/Q2C53Q0K 1