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US11325921, Example 8

E3L026364
Internal ID: BDB026364
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026364/BDB026364.sdf
Basic Properties
Compound ID
E3L026364
Internal ID
BDB026364
Molecular formula
C23H22F6N4O2S
Molecular weight
532.510000
Exact mass
532.136766
XLogP
3.7781
TPSA
65.5400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 635.00000000 nM
1 activity record(s) imported
InChIKey
AVGRXABHJJNRNY-PPHDSNJXSA-N
SMILES
O=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CC3(C1)CN(c1c(C(F)(F)F)cnc4sc(CC(F)(F)F)cc14)C3)N2
Aliases
BDBM554121 (preferred) US11325921, Example 8 (source_name) BDBM554121 (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:BDBM554121 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554121 Open - 10.7270/Q2K64N9C
PubChem CID149711707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CC3(C1)CN(c1c(C(F)(F)F)cnc4sc(CC(F)(F)F)cc14)C3)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026364/BDB026364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026364/BDB026364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026364/BDB026364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026364/BDB026364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026364/BDB026364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554121 IC50 635 nM Moderate DOI: 10.7270/Q2K64N9C 1