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BDBM50572786

E3L061015
Internal ID: BDB061015
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061015/BDB061015.sdf
Basic Properties
Compound ID
E3L061015
Internal ID
BDB061015
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
3 activity record(s) imported
InChIKey
WLGRGOGJTIXJGZ-VWNXMTODSA-N
SMILES
CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
Aliases
BDBM50572786 (preferred) (1S,9R)-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) BDBM50572786 (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:BDBM50572786 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572786 Open - 10.1016/j.ejmech.2021.113592; 10.1016/j.ejmech.2023.115232; 10.7270/Q2377FBG PMID: 34147909; 36863225; 38412693
PubChem CID164626178 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/BDB061015/BDB061015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061015/BDB061015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061015/BDB061015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061015/BDB061015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061015/BDB061015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572786 IC50 800000 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572786 IC50 890000 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572786 IC50 890 nM Moderate DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1