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BDBM50063670

E3L045198
Internal ID: BDB045198
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB045198/BDB045198.sdf
Basic Properties
Compound ID
E3L045198
Internal ID
BDB045198
Molecular formula
C24H29N9O4S
Molecular weight
539.622000
Exact mass
539.206321
XLogP
0.1848
TPSA
203.1100
HBA / HBD
11 / 6
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18500.00000000 nM
1 activity record(s) imported
InChIKey
RFDAVSSCZOJXSE-VQNOAORESA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
Aliases
BDBM50063670 (preferred) (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide (source_name) BDBM50063670 (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:BDBM50063670 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063670 Open - 10.1016/j.bmcl.2015.02.017 PMID: 25746813
PubChem CID118726601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045198/BDB045198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045198/BDB045198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045198/BDB045198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045198/BDB045198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045198/BDB045198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50063670 IC50 18500 nM Low DOI: 10.1016/j.bmcl.2015.02.017
PMID: 25746813 		1