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BDBM712321

E3L035855
Internal ID: BDB035855
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB035855/BDB035855.sdf
Basic Properties
Compound ID
E3L035855
Internal ID
BDB035855
Molecular formula
C24H26F4N8O2
Molecular weight
534.518000
Exact mass
534.211485
XLogP
1.6095
TPSA
151.7000
HBA / HBD
9 / 4
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
BNVGVMSVYCEWGC-GXQNRAESSA-N
SMILES
Nc1ncnc2c1ncn2CC1=CC(c2cc(F)c(O)cc2F)=NCC1N1CCC[C@](N)([C@H](O)C(F)F)C1
Aliases
BDBM712321 (preferred) 4-[3-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2,3-dihydropyridin-6-yl]-2,5-difluorophenol (source_name) BDBM712321 (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:BDBM712321 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM712321 Open - 10.7270/Q25Q51MS
PubChem CID175664933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2CC1=CC(c2cc(F)c(O)cc2F)=NCC1N1CCC[C@](N)([C@H](O)C(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035855/BDB035855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035855/BDB035855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035855/BDB035855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035855/BDB035855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035855/BDB035855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM712321 IC50 11 nM High DOI: 10.7270/Q25Q51MS 1