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US11174250, Example 125

E3L022605
Internal ID: BDB022605
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022605/BDB022605.sdf
Basic Properties
Compound ID
E3L022605
Internal ID
BDB022605
Molecular formula
C28H31F4N7O3
Molecular weight
589.594000
Exact mass
589.242451
XLogP
3.6075
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 3.10000000 nM
4 activity record(s) imported
InChIKey
ABZPYVVLYOUCEV-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3nc(N4CCOCC4)ncc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525707 (preferred) US11174250, Example 125 (source_name) BDBM525707 (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:BDBM525707 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:BDBM525707 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525707 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525707 Open - 10.7270/Q2C53Q0K
PubChem CID137376401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3nc(N4CCOCC4)ncc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022605/BDB022605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022605/BDB022605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022605/BDB022605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022605/BDB022605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022605/BDB022605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525707 IC50 49 nM High DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525707 IC50 49 nM High DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525707 IC50 49 nM High DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525707 Kd 3.1 nM Very high DOI: 10.7270/Q2C53Q0K 1