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BDBM787557

E3L042838
Internal ID: BDB042838
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042838/BDB042838.sdf
Basic Properties
Compound ID
E3L042838
Internal ID
BDB042838
Molecular formula
C28H42FN7O2
Molecular weight
527.689000
Exact mass
527.338402
XLogP
3.9491
TPSA
100.7100
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
UDIGWQWOIBIODT-UHFFFAOYSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCN)C(C)C)C2)C(C)C
Aliases
BDBM787557 (preferred) 2-[[5-[2-(6-amino-2-methylhexan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787557 (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:BDBM787557 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787557 Open - 10.7270/Q2V98DVP
PubChem CID156531429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCN)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042838/BDB042838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042838/BDB042838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042838/BDB042838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042838/BDB042838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042838/BDB042838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787557 IC50 95 nM High DOI: 10.7270/Q2V98DVP 1