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BDBM787632

E3L042855
Internal ID: BDB042855
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042855/BDB042855.sdf
Basic Properties
Compound ID
E3L042855
Internal ID
BDB042855
Molecular formula
C31H46FN7O4
Molecular weight
599.752000
Exact mass
599.359531
XLogP
4.6886
TPSA
104.2300
HBA / HBD
9 / 0
Rotatable bonds
12
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
HXSGASRDQBMSKW-RUZDIDTESA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)C(=O)OC)C(C)C)C2)C(C)C
Aliases
BDBM787632 (preferred) methyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-N-methylcarbamate (source_name) BDBM787632 (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:BDBM787632 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787632 Open - 10.7270/Q2V98DVP
PubChem CID156498048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCN(C)C(=O)OC)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042855/BDB042855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042855/BDB042855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042855/BDB042855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042855/BDB042855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042855/BDB042855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787632 IC50 760 nM Moderate DOI: 10.7270/Q2V98DVP 1