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BDBM50481597

E3L057615
Internal ID: BDB057615
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057615/BDB057615.sdf
Basic Properties
Compound ID
E3L057615
Internal ID
BDB057615
Molecular formula
C39H44FN6O8PS2
Molecular weight
838.921000
Exact mass
838.238369
XLogP
3.6852
TPSA
175.8600
HBA / HBD
11 / 1
Rotatable bonds
12
Heavy atoms / rings
57 / 9
Activity summary
Kd > 15000.00000000 nM
2 activity record(s) imported
InChIKey
OXFRMEXLWLRVLP-UHFFFAOYSA-N
SMILES
COP(=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)[O-])c2)nn1
Aliases
BDBM50481597 (preferred) BDBM50481597 (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:BDBM50481597 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481597 Open - 10.7270/Q21V5K65 PMID: 32871340
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(S(=O)(=O)[O-])c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057615/BDB057615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057615/BDB057615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057615/BDB057615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057615/BDB057615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057615/BDB057615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481597 Kd >15000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481597 Ki >500000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1