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BDBM50481602

E3L057620
Internal ID: BDB057620
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057620/BDB057620.sdf
Basic Properties
Compound ID
E3L057620
Internal ID
BDB057620
Molecular formula
C21H27FN5O5P
Molecular weight
479.449000
Exact mass
479.173384
XLogP
3.3598
TPSA
119.5600
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
Kd unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
LOANPEJCMDITAG-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc2oc(=O)c(C(=O)NCc3cn(CCCP(=O)(F)OC)nn3)cc2c1
Aliases
BDBM50481602 (preferred) 6-(diethylamino)-N-[[1-[3-[fluoro(methoxy)phosphoryl]propyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (source_name) BDBM50481602 (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:BDBM50481602 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481602 Open - 10.7270/Q21V5K65 PMID: 32871340
PubChem CID46231097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc2oc(=O)c(C(=O)NCc3cn(CCCP(=O)(F)OC)nn3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057620/BDB057620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057620/BDB057620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057620/BDB057620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057620/BDB057620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057620/BDB057620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481602 Kd 1000 nM Moderate DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481602 Ki 3000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1