< Back to small molecule database

BDBM656815

E3L033335
Internal ID: BDB033335
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033335/BDB033335.sdf
Basic Properties
Compound ID
E3L033335
Internal ID
BDB033335
Molecular formula
C35H52FN7O6S
Molecular weight
717.909000
Exact mass
717.368382
XLogP
3.6719
TPSA
129.6700
HBA / HBD
10 / 1
Rotatable bonds
12
Heavy atoms / rings
50 / 6
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
IPIRELZFDURMQT-ULNSLHSMSA-N
SMILES
CO[C@H]1CCN(S(=O)(=O)N[C@@H]2CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)OC2)C1
Aliases
BDBM656815 (preferred) BDBM656815 (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:BDBM656815 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656815 Open - 10.7270/Q2CV4P1W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CCN(S(=O)(=O)N[C@@H]2CC[C@@H](CN3CCC4(CC3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C4)OC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033335/BDB033335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033335/BDB033335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033335/BDB033335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033335/BDB033335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033335/BDB033335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656815 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1