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BDBM725774

E3L036168
Internal ID: BDB036168
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036168/BDB036168.sdf
Basic Properties
Compound ID
E3L036168
Internal ID
BDB036168
Molecular formula
C37H51FN6O3
Molecular weight
646.852000
Exact mass
646.400668
XLogP
6.8401
TPSA
91.7600
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
SPKXVURUVGZZTQ-DWUBRUHCSA-N
SMILES
CC(C)=C1C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O
Aliases
BDBM725774 (preferred) BDBM725774 (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:BDBM725774 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725774 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=C1C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036168/BDB036168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036168/BDB036168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036168/BDB036168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036168/BDB036168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036168/BDB036168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725774 IC50 26 nM High DOI: 10.7270/Q2D79GZH 1