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US20250074910, Example 3-2

E3L036093
Internal ID: BDB036093
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036093/BDB036093.sdf
Basic Properties
Compound ID
E3L036093
Internal ID
BDB036093
Molecular formula
C36H48FN5O3
Molecular weight
617.810000
Exact mass
617.374119
XLogP
6.3563
TPSA
78.8700
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 8
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
AJJCPMFCGDDIHE-AIXKKLOWSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC4CCC3CC43CCC(=O)C3)CC2)C1)C(C)C
Aliases
BDBM725699 (preferred) US20250074910, Example 3-2 (source_name) BDBM725699 (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:BDBM725699 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725699 Open - 10.7270/Q2D79GZH
PubChem CID176456270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC4CCC3CC43CCC(=O)C3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036093/BDB036093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036093/BDB036093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036093/BDB036093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036093/BDB036093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036093/BDB036093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725699 IC50 61 nM High DOI: 10.7270/Q2D79GZH 1