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BDBM50481596

E3L057614
Internal ID: BDB057614
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057614/BDB057614.sdf
Basic Properties
Compound ID
E3L057614
Internal ID
BDB057614
Molecular formula
C19H22FN4O6P
Molecular weight
452.379000
Exact mass
452.126099
XLogP
2.9123
TPSA
125.5500
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
AMRPBXMDSXZMHW-UHFFFAOYSA-N
SMILES
COc1ccc2oc(=O)c(C(=O)NCc3cn(CCCCP(=O)(F)OC)nn3)cc2c1
Aliases
BDBM50481596 (preferred) N-[[1-[4-[fluoro(methoxy)phosphoryl]butyl]triazol-4-yl]methyl]-6-methoxy-2-oxochromene-3-carboxamide (source_name) BDBM50481596 (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:BDBM50481596 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481596 Open - 10.7270/Q21V5K65 PMID: 32871340
PubChem CID46231172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2oc(=O)c(C(=O)NCc3cn(CCCCP(=O)(F)OC)nn3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057614/BDB057614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057614/BDB057614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057614/BDB057614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057614/BDB057614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057614/BDB057614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481596 Kd >100000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481596 Ki >1000000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1