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BDBM50594533

E3L062173
Internal ID: BDB062173
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB062173/BDB062173.sdf
Basic Properties
Compound ID
E3L062173
Internal ID
BDB062173
Molecular formula
C21H21FN2O4S
Molecular weight
416.474000
Exact mass
416.120606
XLogP
2.3770
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 74000.00000000 nM
1 activity record(s) imported
InChIKey
OKKLMUIYDGAYET-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(F)cc2)(c2ccccc2)CC1
Aliases
BDBM50594533 (preferred) N-(4-fluorophenyl)sulfonyl-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide (source_name) BDBM50594533 (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:BDBM50594533 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594533 Open - 10.7270/Q2930Z58 PMID: 35978680
PubChem CID168276089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(F)cc2)(c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062173/BDB062173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062173/BDB062173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062173/BDB062173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062173/BDB062173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062173/BDB062173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50594533 IC50 74000 nM Low DOI: 10.7270/Q2930Z58
PMID: 35978680 		1