< Back to small molecule database

BDBM725718

E3L036112
Internal ID: BDB036112
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB036112/BDB036112.sdf
Basic Properties
Compound ID
E3L036112
Internal ID
BDB036112
Molecular formula
C39H56FN5O5
Molecular weight
693.905000
Exact mass
693.426548
XLogP
6.3879
TPSA
97.3300
HBA / HBD
9 / 0
Rotatable bonds
12
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
SGCPKRMSTXZQDF-NJFIHASCSA-N
SMILES
COCC1(COC)C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O
Aliases
BDBM725718 (preferred) BDBM725718 (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:BDBM725718 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM725718 Open - 10.7270/Q2D79GZH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(COC)C[C@]2(CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)CC2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036112/BDB036112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036112/BDB036112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036112/BDB036112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036112/BDB036112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036112/BDB036112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM725718 IC50 3.3 nM Very high DOI: 10.7270/Q2D79GZH 1