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Antitumor agent-101

E3L063613
Internal ID: BDB063613
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB063613/BDB063613.sdf
Basic Properties
Compound ID
E3L063613
Internal ID
BDB063613
Molecular formula
C26H38N6O3
Molecular weight
482.629000
Exact mass
482.300539
XLogP
3.1580
TPSA
83.0600
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
GHCDVBSKNGUGCK-UHFFFAOYSA-N
SMILES
C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Aliases
BDBM50622555 (preferred) Antitumor agent-101 (source_name) BDBM50622555 (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:BDBM50622555 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622555 Open - 10.1021/acs.jmedchem.3c00411 PMID: 37268593
PubChem CID168476152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063613/BDB063613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063613/BDB063613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063613/BDB063613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063613/BDB063613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063613/BDB063613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50622555 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.3c00411
PMID: 37268593 		1