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BDBM787780

E3L042986
Internal ID: BDB042986
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042986/BDB042986.sdf
Basic Properties
Compound ID
E3L042986
Internal ID
BDB042986
Molecular formula
C32H50FN7O3
Molecular weight
599.796000
Exact mass
599.395917
XLogP
4.3030
TPSA
98.1600
HBA / HBD
9 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
GGIYEWDSYGQHQG-VPUSJEBWSA-N
SMILES
CCN(CC)C[C@H](O)C[C@@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
Aliases
BDBM787780 (preferred) 2-[[5-[2-[(3S,5R)-6-(diethylamino)-5-hydroxy-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787780 (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:BDBM787780 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787780 Open - 10.7270/Q2V98DVP
PubChem CID168720852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C[C@H](O)C[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/BDB042986/BDB042986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042986/BDB042986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042986/BDB042986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042986/BDB042986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042986/BDB042986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787780 IC50 61 nM High DOI: 10.7270/Q2V98DVP 1