< Back to small molecule database

BDBM787666

E3L042884
Internal ID: BDB042884
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042884/BDB042884.sdf
Basic Properties
Compound ID
E3L042884
Internal ID
BDB042884
Molecular formula
C31H47FN6O2
Molecular weight
554.755000
Exact mass
554.374453
XLogP
5.1570
TPSA
65.0400
HBA / HBD
7 / 0
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
WYVZOEWNGVZXJJ-AREMUKBSSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nnccc1N1CCC2(C1)CN([C@H](CCCN(C)C)C(C)C)C2)C(C)C
Aliases
BDBM787666 (preferred) (R)-2-((4-(2-(6-(dimethylamino)-2-methylhexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl)oxy)-N-ethyl-5-fluoro-N-isopropylbenzamide (source_name) BDBM787666 (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:BDBM787666 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787666 Open - 10.7270/Q2V98DVP
PubChem CID156531909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1nnccc1N1CCC2(C1)CN([C@H](CCCN(C)C)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042884/BDB042884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042884/BDB042884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042884/BDB042884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042884/BDB042884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042884/BDB042884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787666 IC50 120 nM Moderate DOI: 10.7270/Q2V98DVP 1