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US11325921, Example 22

E3L026372
Internal ID: BDB026372
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026372/BDB026372.sdf
Basic Properties
Compound ID
E3L026372
Internal ID
BDB026372
Molecular formula
C22H21F4N5OS
Molecular weight
479.503000
Exact mass
479.140294
XLogP
3.0099
TPSA
72.2600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
NTHBHLVHEBDGDP-YVVXQTMVSA-N
SMILES
N#Cc1cnc2sc(CC(F)(F)F)cc2c1N1CC2(CN(C(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H](F)C4)C2)C1
Aliases
BDBM554135 (preferred) US11325921, Example 22 (source_name) BDBM554135 (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:BDBM554135 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554135 Open - 10.7270/Q2K64N9C
PubChem CID164885571 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]4C[C@@H]3[C@@H](F)C4)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026372/BDB026372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026372/BDB026372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026372/BDB026372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026372/BDB026372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026372/BDB026372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554135 IC50 6.2 nM Very high DOI: 10.7270/Q2K64N9C 1