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US11325921, Example 26

E3L026375
Internal ID: BDB026375
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026375/BDB026375.sdf
Basic Properties
Compound ID
E3L026375
Internal ID
BDB026375
Molecular formula
C22H23F5N4OS
Molecular weight
486.510000
Exact mass
486.151273
XLogP
4.1278
TPSA
48.4700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
JGYZPBXCLTVSLG-OZVIIMIRSA-N
SMILES
O=C([C@H]1N[C@@H]2CC[C@H]1C2)N1CC2(C1)CN(c1c(C(F)F)cnc3sc(CC(F)(F)F)cc13)C2
Aliases
BDBM554139 (preferred) US11325921, Example 26 (source_name) BDBM554139 (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:BDBM554139 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554139 Open - 10.7270/Q2K64N9C
PubChem CID150676383 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]1C2)N1CC2(C1)CN(c1c(C(F)F)cnc3sc(CC(F)(F)F)cc13)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026375/BDB026375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026375/BDB026375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026375/BDB026375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026375/BDB026375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026375/BDB026375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554139 IC50 26 nM High DOI: 10.7270/Q2K64N9C 1
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554139 IC50 45 nM High DOI: 10.7270/Q2K64N9C 1