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US11325921, Example 20

E3L026370
Internal ID: BDB026370
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026370/BDB026370.sdf
Basic Properties
Compound ID
E3L026370
Internal ID
BDB026370
Molecular formula
C22H22F3N5OS
Molecular weight
461.513000
Exact mass
461.149716
XLogP
3.0619
TPSA
72.2600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
ZYADRCWVQPCKIY-QEORTHHSSA-N
SMILES
N#Cc1cnc2sc(CC(F)(F)F)cc2c1N1CC2(CN(C(=O)[C@H]3N[C@@H]4CC[C@H]3C4)C2)C1
Aliases
BDBM554133 (preferred) US11325921, Example 20 (source_name) BDBM554133 (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:BDBM554133 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554133 Open - 10.7270/Q2K64N9C
PubChem CID152733024 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[C@H]3C4)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026370/BDB026370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026370/BDB026370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026370/BDB026370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026370/BDB026370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026370/BDB026370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554133 IC50 11 nM High DOI: 10.7270/Q2K64N9C 1