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BDBM787687

E3L042901
Internal ID: BDB042901
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042901/BDB042901.sdf
Basic Properties
Compound ID
E3L042901
Internal ID
BDB042901
Molecular formula
C31H48FN7O2
Molecular weight
569.770000
Exact mass
569.385352
XLogP
4.9421
TPSA
77.9300
HBA / HBD
8 / 0
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
JHZNQRHFDIODOT-SANMLTNESA-N
SMILES
CCN(C)CCC[C@@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
Aliases
BDBM787687 (preferred) N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787687 (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:BDBM787687 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787687 Open - 10.7270/Q2V98DVP
PubChem CID156531748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)CCC[C@@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042901/BDB042901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042901/BDB042901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042901/BDB042901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042901/BDB042901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042901/BDB042901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787687 IC50 >1000 nM Moderate DOI: 10.7270/Q2V98DVP 1