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BDBM50616750

E3L063391
Internal ID: BDB063391
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063391/BDB063391.sdf
Basic Properties
Compound ID
E3L063391
Internal ID
BDB063391
Molecular formula
C20H18ClN3O3
Molecular weight
383.835000
Exact mass
383.103669
XLogP
1.8587
TPSA
70.5800
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
YDIINXBBPNTGSJ-UHFFFAOYSA-N
SMILES
CC#CC(=O)N1CCC2(CC1)CN(C1=C(Cl)C(=O)c3cccnc3C1=O)C2
Aliases
BDBM50616750 (preferred) 7-(7-But-2-ynoyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-chloroquinoline-5,8-dione (source_name) BDBM50616750 (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:BDBM50616750 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616750 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172459409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CC(=O)N1CCC2(CC1)CN(C1=C(Cl)C(=O)c3cccnc3C1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063391/BDB063391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063391/BDB063391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063391/BDB063391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063391/BDB063391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063391/BDB063391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616750 IC50 760 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1