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US20250074910, Example 50-1b

E3L036148
Internal ID: BDB036148
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036148/BDB036148.sdf
Basic Properties
Compound ID
E3L036148
Internal ID
BDB036148
Molecular formula
C35H46FN5O4
Molecular weight
619.782000
Exact mass
619.353383
XLogP
5.5502
TPSA
88.1000
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
45 / 8
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
IWUREPCUNGHKLY-YOIVSZLLSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC4CC[C@H]3CC43COC(=O)C3)CC2)C1)C(C)C
Aliases
BDBM725754 (preferred) US20250074910, Example 50-1b (source_name) BDBM725754 (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:BDBM725754 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725754 Open - 10.7270/Q2D79GZH
PubChem CID176456313 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]3CC4CC[C@H]3CC43COC(=O)C3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036148/BDB036148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036148/BDB036148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036148/BDB036148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036148/BDB036148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036148/BDB036148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725754 IC50 22 nM High DOI: 10.7270/Q2D79GZH 1