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US20250074910, Example 13-1

E3L036098
Internal ID: BDB036098
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036098/BDB036098.sdf
Basic Properties
Compound ID
E3L036098
Internal ID
BDB036098
Molecular formula
C37H50FN5O3
Molecular weight
631.837000
Exact mass
631.389769
XLogP
6.7448
TPSA
78.8700
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
46 / 8
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
FMUNKTNFINIVHW-WHBSMULTSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC4CCC3CC43CCC(=O)C3)CC2)C1)C(C)C
Aliases
BDBM725704 (preferred) US20250074910, Example 13-1 (source_name) BDBM725704 (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:BDBM725704 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725704 Open - 10.7270/Q2D79GZH
PubChem CID176456273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(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/BDB036098/BDB036098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036098/BDB036098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036098/BDB036098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036098/BDB036098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036098/BDB036098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725704 IC50 21 nM High DOI: 10.7270/Q2D79GZH 1