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BDBM725719

E3L036113
Internal ID: BDB036113
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036113/BDB036113.sdf
Basic Properties
Compound ID
E3L036113
Internal ID
BDB036113
Molecular formula
C37H54FN7O5
Molecular weight
695.881000
Exact mass
695.417046
XLogP
4.6923
TPSA
122.2500
HBA / HBD
10 / 1
Rotatable bonds
12
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
IBQAQNLTFHHTBN-YTTSPEFISA-N
SMILES
COCC1(COC)C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)NC1=O
Aliases
BDBM725719 (preferred) BDBM725719 (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:BDBM725719 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725719 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(COC)C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036113/BDB036113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036113/BDB036113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036113/BDB036113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036113/BDB036113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036113/BDB036113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725719 IC50 6 nM Very high DOI: 10.7270/Q2D79GZH 1