< Back to small molecule database

BDBM787799

E3L042998
Internal ID: BDB042998
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB042998/BDB042998.sdf
Basic Properties
Compound ID
E3L042998
Internal ID
BDB042998
Molecular formula
C32H50FN7O3
Molecular weight
599.796000
Exact mass
599.395917
XLogP
4.3030
TPSA
98.1600
HBA / HBD
9 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
HHCHMJCRVXIDBH-XNMGPUDCSA-N
SMILES
CCCN(C)C[C@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
Aliases
BDBM787799 (preferred) BDBM787799 (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:BDBM787799 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787799 Open - 10.7270/Q2V98DVP
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(C)C[C@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042998/BDB042998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042998/BDB042998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042998/BDB042998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042998/BDB042998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042998/BDB042998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM787799 IC50 61 nM High DOI: 10.7270/Q2V98DVP 1