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BDBM50622656

E3L063637
Internal ID: BDB063637
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB063637/BDB063637.sdf
Basic Properties
Compound ID
E3L063637
Internal ID
BDB063637
Molecular formula
C16H12BrN3O4
Molecular weight
390.193000
Exact mass
389.001118
XLogP
3.2277
TPSA
97.2200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
ANPNOSKPPVUFTH-UHFFFAOYSA-N
SMILES
O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
Aliases
BDBM50622656 (preferred) BDBM50622656 (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:BDBM50622656 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622656 Open - 10.1021/acs.jmedchem.2c02120 PMID: 37294077
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063637/BDB063637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063637/BDB063637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063637/BDB063637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063637/BDB063637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063637/BDB063637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50622656 IC50 16000 nM Low DOI: 10.1021/acs.jmedchem.2c02120
PMID: 37294077 		1