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BDBM50481601

E3L057619
Internal ID: BDB057619
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057619/BDB057619.sdf
Basic Properties
Compound ID
E3L057619
Internal ID
BDB057619
Molecular formula
C22H29FN7O4PS
Molecular weight
537.558000
Exact mass
537.172338
XLogP
4.8272
TPSA
131.1400
HBA / HBD
9 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 3300.00000000 nM
2 activity record(s) imported
InChIKey
TVTLJNZVFKNGDY-OCEACIFDSA-N
SMILES
COP(=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1
Aliases
BDBM50481601 (preferred) BDBM50481601 (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:BDBM50481601 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481601 Open - 10.7270/Q21V5K65 PMID: 32871340
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057619/BDB057619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057619/BDB057619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057619/BDB057619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057619/BDB057619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057619/BDB057619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481601 Kd 3300 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481601 Ki 22000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1