< Back to small molecule database

BDBM656646

E3L033168
Internal ID: BDB033168
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB033168/BDB033168.sdf
Basic Properties
Compound ID
E3L033168
Internal ID
BDB033168
Molecular formula
C32H44F3N7O4
Molecular weight
647.743000
Exact mass
647.340688
XLogP
4.2926
TPSA
112.1600
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
46 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
SWVDOWOZRXIMBN-RPWUZVMVSA-N
SMILES
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NC(=O)NCC(F)F)CO3)CC2)C1)C(C)C
Aliases
BDBM656646 (preferred) BDBM656646 (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:BDBM656646 medium
; target=Menin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656646 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](NC(=O)NCC(F)F)CO3)CC2)C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033168/BDB033168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033168/BDB033168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033168/BDB033168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033168/BDB033168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033168/BDB033168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Menin
Q03164
E3 ligase component 		BindingDB:BDBM656646 Ki <1 nM Very high DOI: 10.7270/Q2CV4P1W 1