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BDBM50627877

E3L064047
Internal ID: BDB064047
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064047/BDB064047.sdf
Basic Properties
Compound ID
E3L064047
Internal ID
BDB064047
Molecular formula
C29H38N4O3
Molecular weight
490.648000
Exact mass
490.294391
XLogP
2.7775
TPSA
58.0200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
WLGRGOGJTIXJGZ-UPVQGACJSA-N
SMILES
CC(=O)N1CCC(N2C[C@@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
Aliases
BDBM50627877 (preferred) (1S,9S)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (source_name) BDBM50627877 (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:BDBM50627877 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627877 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID172453508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(N2C[C@@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064047/BDB064047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064047/BDB064047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064047/BDB064047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064047/BDB064047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064047/BDB064047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627877 IC50 890 nM Moderate DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1