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BDBM787673

E3L042889
Internal ID: BDB042889
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042889/BDB042889.sdf
Basic Properties
Compound ID
E3L042889
Internal ID
BDB042889
Molecular formula
C33H52FN7O3
Molecular weight
613.823000
Exact mass
613.411567
XLogP
4.9571
TPSA
87.1600
HBA / HBD
9 / 0
Rotatable bonds
15
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 8.20000000 nM
1 activity record(s) imported
InChIKey
MTNNOKFINBKFMT-MUUNZHRXSA-N
SMILES
COCCN(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
Aliases
BDBM787673 (preferred) 5-fluoro-2-[[5-[2-[(3R)-6-[2-methoxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (source_name) BDBM787673 (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:BDBM787673 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787673 Open - 10.7270/Q2V98DVP
PubChem CID156532036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(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/BDB042889/BDB042889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042889/BDB042889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042889/BDB042889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042889/BDB042889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042889/BDB042889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787673 IC50 8.2 nM Very high DOI: 10.7270/Q2V98DVP 1