< Back to small molecule database

BDBM787649

E3L042871
Internal ID: BDB042871
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042871/BDB042871.sdf
Basic Properties
Compound ID
E3L042871
Internal ID
BDB042871
Molecular formula
C35H52FN7O6
Molecular weight
685.842000
Exact mass
685.396311
XLogP
5.2618
TPSA
139.3200
HBA / HBD
11 / 1
Rotatable bonds
15
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
XUEOMHZGCRQECA-MPSNESSQSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(C)C)C2)C(C)C
Aliases
BDBM787649 (preferred) BDBM787649 (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:BDBM787649 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787649 Open - 10.7270/Q2V98DVP
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](CCCNC(=O)OC(C)OC(=O)C(C)C)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042871/BDB042871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042871/BDB042871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042871/BDB042871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042871/BDB042871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042871/BDB042871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787649 IC50 44 nM High DOI: 10.7270/Q2V98DVP 1