< Back to small molecule database

BDBM787624

E3L042847
Internal ID: BDB042847
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042847/BDB042847.sdf
Basic Properties
Compound ID
E3L042847
Internal ID
BDB042847
Molecular formula
C31H45F4N7O2
Molecular weight
623.740000
Exact mass
623.357087
XLogP
5.5324
TPSA
86.7200
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 8.50000000 nM
1 activity record(s) imported
InChIKey
ZPRKSGXAOHIUOP-RUZDIDTESA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN([C@H](CCCNCCC(F)(F)F)C(C)C)C2)C(C)C
Aliases
BDBM787624 (preferred) (R)-N-ethyl-5-fluoro-N-isopropyl-2-((5-(2-(2-methyl-6-((3,3,3-trifluoropropyl)amino)hexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl)oxy)benzamide (source_name) BDBM787624 (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:BDBM787624 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787624 Open - 10.7270/Q2V98DVP
PubChem CID156498099 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](CCCNCCC(F)(F)F)C(C)C)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042847/BDB042847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042847/BDB042847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042847/BDB042847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042847/BDB042847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042847/BDB042847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787624 IC50 8.5 nM Very high DOI: 10.7270/Q2V98DVP 1