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US11325921, Example 12

E3L026367
Internal ID: BDB026367
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026367/BDB026367.sdf
Basic Properties
Compound ID
E3L026367
Internal ID
BDB026367
Molecular formula
C25H26F6N4O2S
Molecular weight
560.564000
Exact mass
560.168066
XLogP
4.3901
TPSA
57.7000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 519.00000000 nM
1 activity record(s) imported
InChIKey
VJMSEJCFUWKXQR-WEZQJLTASA-N
SMILES
C=CCO[C@H]1C[C@H]2C[C@@H]1N[C@H]2C(=O)N1CC2(C1)CN(c1c(C(F)(F)F)cnc3sc(CC(F)(F)F)cc13)C2
Aliases
BDBM554127 (preferred) US11325921, Example 12 (source_name) BDBM554127 (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:BDBM554127 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554127 Open - 10.7270/Q2K64N9C
PubChem CID164885567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCO[C@H]1C[C@H]2C[C@@H]1N[C@H]2C(=O)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/BDB026367/BDB026367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026367/BDB026367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026367/BDB026367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026367/BDB026367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026367/BDB026367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554127 IC50 519 nM Moderate DOI: 10.7270/Q2K64N9C 1