< Back to small molecule database

BDBM743404

E3L037884
Internal ID: BDB037884
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB037884/BDB037884.sdf
Basic Properties
Compound ID
E3L037884
Internal ID
BDB037884
Molecular formula
C26H26F4N6O2
Molecular weight
530.526000
Exact mass
530.205337
XLogP
3.7521
TPSA
102.3200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
BYIJJJJWDMMJED-AOYPEHQESA-N
SMILES
COc1cc(F)c(-c2cc(Cn3ccc4ncncc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
Aliases
BDBM743404 (preferred) (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (source_name) BDBM743404 (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:BDBM743404 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743404 Open - 10.7270/Q25Q51PP
PubChem CID176734155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(-c2cc(Cn3ccc4ncncc43)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/BDB037884/BDB037884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037884/BDB037884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037884/BDB037884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037884/BDB037884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037884/BDB037884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM743404 IC50 <1000 nM Uncertain DOI: 10.7270/Q25Q51PP 1