< Back to small molecule database

BDBM787810

E3L043006
Internal ID: BDB043006
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB043006/BDB043006.sdf
Basic Properties
Compound ID
E3L043006
Internal ID
BDB043006
Molecular formula
C28H43ClFN7O2
Molecular weight
564.150000
Exact mass
563.315080
XLogP
4.5590
TPSA
99.1200
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
CCNWGENWCZNTMO-BSSNWTCHSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1OC1N=NC(Cl)=NC1N1CCC2(C1)CN([C@@H](CCCN)C(C)C)C2)C(C)C
Aliases
BDBM787810 (preferred) 2-[[5-[2-[(3S)-6-amino-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-3-chloro-5,6-dihydro-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (source_name) BDBM787810 (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:BDBM787810 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787810 Open - 10.7270/Q2V98DVP
PubChem CID178185577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1OC1N=NC(Cl)=NC1N1CCC2(C1)CN([C@@H](CCCN)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043006/BDB043006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043006/BDB043006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043006/BDB043006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043006/BDB043006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043006/BDB043006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787810 IC50 380 nM Moderate DOI: 10.7270/Q2V98DVP 1