< Back to small molecule database

BDBM50481600

E3L057618
Internal ID: BDB057618
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057618/BDB057618.sdf
Basic Properties
Compound ID
E3L057618
Internal ID
BDB057618
Molecular formula
C19H25FN5O4PS
Molecular weight
469.479000
Exact mass
469.134890
XLogP
3.1749
TPSA
106.4200
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 6000.00000000 nM
2 activity record(s) imported
InChIKey
NLDSCPRIANOXLQ-UHFFFAOYSA-N
SMILES
COP(=O)(F)CCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1
Aliases
BDBM50481600 (preferred) 5-(dimethylamino)-N-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide (source_name) BDBM50481600 (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:BDBM50481600 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481600 Open - 10.7270/Q21V5K65 PMID: 32871340
PubChem CID46216718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(F)CCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057618/BDB057618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057618/BDB057618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057618/BDB057618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057618/BDB057618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057618/BDB057618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481600 Kd 6000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481600 Ki 24000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1