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US11325921, Example 14

E3L026369
Internal ID: BDB026369
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB026369/BDB026369.sdf
Basic Properties
Compound ID
E3L026369
Internal ID
BDB026369
Molecular formula
C29H28F6N4O2S
Molecular weight
610.624000
Exact mass
610.183716
XLogP
5.4043
TPSA
57.7000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
VCGGKAFSZXGDJK-LMDOGRNLSA-N
SMILES
O=C([C@@H]1N[C@H]2C[C@@H]1C[C@@H]2OCc1ccccc1)N1CC2(C1)CN(c1c(C(F)(F)F)cnc3sc(CC(F)(F)F)cc13)C2
Aliases
BDBM554131 (preferred) US11325921, Example 14 (source_name) BDBM554131 (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:BDBM554131 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM554131 Open - 10.7270/Q2K64N9C
PubChem CID164885569 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]2C[C@@H]1C[C@@H]2OCc1ccccc1)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/BDB026369/BDB026369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026369/BDB026369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026369/BDB026369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026369/BDB026369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026369/BDB026369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM554131 IC50 2400 nM Low DOI: 10.7270/Q2K64N9C 1