< Back to small molecule database

US10815241, Example 11

E3L019804
Internal ID: BDB019804
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB019804/BDB019804.sdf
Basic Properties
Compound ID
E3L019804
Internal ID
BDB019804
Molecular formula
C30H39FN6O3
Molecular weight
550.679000
Exact mass
550.306767
XLogP
3.8462
TPSA
90.9000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
PLYBGYMZTMVRST-UHFFFAOYSA-N
SMILES
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)C3NC4CCC3CC4)C2)C1)C(C)C
Aliases
BDBM470586 (preferred) US10815241, Example 11 (source_name) BDBM470586 (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:BDBM470586 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM470586 Open - 10.7270/Q2X63R5J
PubChem CID155926682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CN(C(=O)C3NC4CCC3CC4)C2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019804/BDB019804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019804/BDB019804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019804/BDB019804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019804/BDB019804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019804/BDB019804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM470586 IC50 7 nM Very high DOI: 10.7270/Q2X63R5J 1