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BDBM656678

E3L033198
Internal ID: BDB033198
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033198/BDB033198.sdf
Basic Properties
Compound ID
E3L033198
Internal ID
BDB033198
Molecular formula
C29H42FN7O5S
Molecular weight
619.764000
Exact mass
619.295217
XLogP
2.5214
TPSA
143.2200
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
UPALCSXKKBSBRY-PKTZIBPZSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(N)(=O)=O)CO3)CC2)C1)C(C)C
Aliases
BDBM656678 (preferred) N-Ethyl-5-fluoro-N-isopropyl-2-((4-(7-(((2S,5R)-5-(sulfamoylamino)tetrahydro-2H-pyran-2-yl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)benzamide (source_name) BDBM656678 (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:BDBM656678 medium
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Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656678 Open - 10.7270/Q2CV4P1W
PubChem CID166131454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(N)(=O)=O)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033198/BDB033198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033198/BDB033198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033198/BDB033198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033198/BDB033198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033198/BDB033198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656678 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1