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BDBM50481598

E3L057616
Internal ID: BDB057616
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057616/BDB057616.sdf
Basic Properties
Compound ID
E3L057616
Internal ID
BDB057616
Molecular formula
C35H44FN6O8PS2
Molecular weight
790.877000
Exact mass
790.238369
XLogP
5.4261
TPSA
179.7700
HBA / HBD
11 / 1
Rotatable bonds
17
Heavy atoms / rings
53 / 5
Activity summary
Kd unknown 8300.00000000 nM
2 activity record(s) imported
InChIKey
MDVAJVZQHDPYHR-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
Aliases
BDBM50481598 (preferred) 2-[3-(Diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methylsulfamoyl]benzenesulfonate (source_name) BDBM50481598 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50481598 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481598 Open - 10.7270/Q21V5K65 PMID: 32871340
PubChem CID46877571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCc4cn(CCCCP(=O)(F)OC)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057616/BDB057616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057616/BDB057616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057616/BDB057616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057616/BDB057616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057616/BDB057616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481598 Kd 8300 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481598 Ki 58000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1