< Back to small molecule database

BDBM656822

E3L033342
Internal ID: BDB033342
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033342/BDB033342.sdf
Basic Properties
Compound ID
E3L033342
Internal ID
BDB033342
Molecular formula
C35H46FN7O6S
Molecular weight
711.861000
Exact mass
711.321431
XLogP
3.7035
TPSA
150.0600
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
ULNDKGIOGWDSSJ-SXOMAYOGSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4c[nH]c(=O)c(C)c4)CO3)CC2)C1)C(C)C
Aliases
BDBM656822 (preferred) BDBM656822 (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:BDBM656822 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656822 Open - 10.7270/Q2CV4P1W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)c4c[nH]c(=O)c(C)c4)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033342/BDB033342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033342/BDB033342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033342/BDB033342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033342/BDB033342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033342/BDB033342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656822 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1