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BDBM753608

E3L039287
Internal ID: BDB039287
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB039287/BDB039287.sdf
Basic Properties
Compound ID
E3L039287
Internal ID
BDB039287
Molecular formula
C23H24F4N8O2S
Molecular weight
552.558000
Exact mass
552.167906
XLogP
2.7908
TPSA
141.2300
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
CVNINEZIGMHMRK-HXOBKFHXSA-N
SMILES
COc1cc(F)c(-c2nc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)s2)cc1F
Aliases
BDBM753608 (preferred) (1S)-1-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-3-yl]-2,2-difluoroethanol (source_name) BDBM753608 (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:BDBM753608 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM753608 Open - 10.7270/Q2474GGV
PubChem CID176801984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(-c2nc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@](N)([C@H](O)C(F)F)C3)s2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039287/BDB039287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039287/BDB039287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039287/BDB039287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039287/BDB039287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039287/BDB039287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM753608 IC50 55 nM High DOI: 10.7270/Q2474GGV 1