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BDBM656684

E3L033204
Internal ID: BDB033204
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033204/BDB033204.sdf
Basic Properties
Compound ID
E3L033204
Internal ID
BDB033204
Molecular formula
C35H51FN6O6S
Molecular weight
702.894000
Exact mass
702.357483
XLogP
4.2152
TPSA
126.4300
HBA / HBD
10 / 1
Rotatable bonds
11
Heavy atoms / rings
49 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
NUJQNIYPKJMPJP-IZLXSDGUSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)C4CCOCC4)CO3)CC2)C1)C(C)C
Aliases
BDBM656684 (preferred) 5-fluoro-2-[4-[7-[[(2S,5R)-5-(oxan-4-ylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (source_name) BDBM656684 (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:BDBM656684 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656684 Open - 10.7270/Q2CV4P1W
PubChem CID169607198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)C4CCOCC4)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033204/BDB033204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033204/BDB033204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033204/BDB033204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033204/BDB033204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033204/BDB033204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656684 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1