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BDBM787659

E3L042880
Internal ID: BDB042880
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042880/BDB042880.sdf
Basic Properties
Compound ID
E3L042880
Internal ID
BDB042880
Molecular formula
C33H52FN7O3
Molecular weight
613.823000
Exact mass
613.411567
XLogP
5.0050
TPSA
95.9500
HBA / HBD
9 / 1
Rotatable bonds
15
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
BGKLHJYVRIJUSH-UHFFFAOYSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCNCC(C)(C)OC)C(C)C)C2)C(C)C
Aliases
BDBM787659 (preferred) N-ethyl-5-fluoro-N-isopropyl-2-((5-(2-(6-((2-methoxy-2-methylpropyl)amino)-2-methylhexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl)oxy)benzamide (source_name) BDBM787659 (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:BDBM787659 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787659 Open - 10.7270/Q2V98DVP
PubChem CID156498115 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(CCCNCC(C)(C)OC)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042880/BDB042880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042880/BDB042880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042880/BDB042880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042880/BDB042880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042880/BDB042880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787659 IC50 16 nM High DOI: 10.7270/Q2V98DVP 1