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US11325921, Example 4

E3L026361
Internal ID: BDB026361
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026361/BDB026361.sdf
Basic Properties
Compound ID
E3L026361
Internal ID
BDB026361
Molecular formula
C23H22F8N4OS
Molecular weight
554.507000
Exact mass
554.138658
XLogP
4.8443
TPSA
48.4700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
ZXKYRAQRTUGVRY-PJODQICGSA-N
SMILES
O=C([C@H]1N[C@H]2CC[C@@H]1C(F)(F)C2)N1CC2(C1)CN(c1c(C(F)(F)F)cnc3sc(CC(F)(F)F)cc13)C2
Aliases
BDBM554113 (preferred) US11325921, Example 4 (source_name) BDBM554113 (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:BDBM554113 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554113 Open - 10.7270/Q2K64N9C
PubChem CID152730110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@H]1N[C@H]2CC[C@@H]1C(F)(F)C2)N1CC2(C1)CN(c1c(C(F)(F)F)cnc3sc(CC(F)(F)F)cc13)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026361/BDB026361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026361/BDB026361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026361/BDB026361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026361/BDB026361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026361/BDB026361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554113 IC50 140 nM Moderate DOI: 10.7270/Q2K64N9C 1