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BDBM787636

E3L042859
Internal ID: BDB042859
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042859/BDB042859.sdf
Basic Properties
Compound ID
E3L042859
Internal ID
BDB042859
Molecular formula
C27H40FN7O2
Molecular weight
513.662000
Exact mass
513.322752
XLogP
3.5590
TPSA
100.7100
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
RQKGACYLPBOFDP-UHFFFAOYSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCN)C(C)C)C2)C(C)C
Aliases
BDBM787636 (preferred) 2-[[5-[2-(1-amino-4-methylpentan-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) BDBM787636 (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:BDBM787636 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787636 Open - 10.7270/Q2V98DVP
PubChem CID156531896 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(CCN)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042859/BDB042859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042859/BDB042859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042859/BDB042859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042859/BDB042859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042859/BDB042859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787636 IC50 490 nM Moderate DOI: 10.7270/Q2V98DVP 1