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BDBM712326

E3L035856
Internal ID: BDB035856
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB035856/BDB035856.sdf
Basic Properties
Compound ID
E3L035856
Internal ID
BDB035856
Molecular formula
C27H28F4N8O4
Molecular weight
604.565000
Exact mass
604.216964
XLogP
2.2725
TPSA
167.5300
HBA / HBD
11 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
XVBUVZAYTMVGBT-YIXXDRMTSA-N
SMILES
COC(=O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
Aliases
BDBM712326 (preferred) methyl 2-[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]acetate (source_name) BDBM712326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM712326 medium
; target=Histone-lysine N-methyltransferase NSD2
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM712326 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM712326 Open - 10.7270/Q25Q51MS
PubChem CID175664935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035856/BDB035856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035856/BDB035856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035856/BDB035856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035856/BDB035856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035856/BDB035856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM712326 IC50 <2 nM Very high DOI: 10.7270/Q25Q51MS 1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM712326 IC50 <1 nM Very high DOI: 10.7270/Q25Q51MS 1