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BDBM67081

E3L003281
Internal ID: BDB003281
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB003281/BDB003281.sdf
Basic Properties
Compound ID
E3L003281
Internal ID
BDB003281
Molecular formula
C26H27F4N7O2
Molecular weight
545.541000
Exact mass
545.216236
XLogP
3.3343
TPSA
128.3400
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RFWMLZMYFYRTDX-ATIYNZHBSA-N
SMILES
COc1cc(F)c(-c2ccc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F
Aliases
BDBM67081 (preferred) (1S)-1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol (source_name) BDBM67081 (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:BDBM67081 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67081 Open - 10.1016/j.bmcl.2008.12.113
PubChem CID170347843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(-c2ccc(N3CCC[C@](N)([C@H](O)C(F)F)C3)c(Cn3cnc4c(N)ncnc43)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003281/BDB003281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003281/BDB003281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003281/BDB003281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003281/BDB003281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003281/BDB003281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM67081 IC50 5.5 nM Very high DOI: 10.1016/j.bmcl.2008.12.113 1