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BDBM787677

E3L042892
Internal ID: BDB042892
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042892/BDB042892.sdf
Basic Properties
Compound ID
E3L042892
Internal ID
BDB042892
Molecular formula
C31H50FN7O2
Molecular weight
571.786000
Exact mass
571.401002
XLogP
4.9839
TPSA
76.3400
HBA / HBD
8 / 0
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
ZGYSPPLDOMJGHI-CSJMBUEXSA-N
SMILES
CC(C)[C@@H](CCCN(C)C)N1CC2(CCN(C3N=CN=NC3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
Aliases
BDBM787677 (preferred) (*R)-2-((5(2-(6-(dimethylamino)-2-methylhexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl)oxy)-5-fluoro-N,N-diisopropylbenzamide fumarate (source_name) BDBM787677 (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:BDBM787677 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787677 Open - 10.7270/Q2V98DVP
PubChem CID178185574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CCCN(C)C)N1CC2(CCN(C3N=CN=NC3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042892/BDB042892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042892/BDB042892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042892/BDB042892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042892/BDB042892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042892/BDB042892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787677 IC50 33 nM High DOI: 10.7270/Q2V98DVP 1