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US11325921, Example 25

E3L026374
Internal ID: BDB026374
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026374/BDB026374.sdf
Basic Properties
Compound ID
E3L026374
Internal ID
BDB026374
Molecular formula
C22H20F3N5O2S
Molecular weight
475.496000
Exact mass
475.128981
XLogP
2.2409
TPSA
89.3300
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
WXYILIFTWPRGQC-QEORTHHSSA-N
SMILES
N#Cc1cnc2sc(CC(F)(F)F)cc2c1N1CC2(CN(C(=O)[C@H]3N[C@@H]4CC(=O)[C@H]3C4)C2)C1
Aliases
BDBM554138 (preferred) US11325921, Example 25 (source_name) BDBM554138 (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:BDBM554138 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554138 Open - 10.7270/Q2K64N9C
PubChem CID164885573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc2sc(CC(F)(F)F)cc2c1N1CC2(CN(C(=O)[C@H]3N[C@@H]4CC(=O)[C@H]3C4)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026374/BDB026374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026374/BDB026374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026374/BDB026374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026374/BDB026374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026374/BDB026374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554138 IC50 90 nM High DOI: 10.7270/Q2K64N9C 1