< Back to small molecule database

BDBM50106494

E3L045883
Internal ID: BDB045883
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045883/BDB045883.sdf
Basic Properties
Compound ID
E3L045883
Internal ID
BDB045883
Molecular formula
C15H16ClN3O3
Molecular weight
321.764000
Exact mass
321.088019
XLogP
2.3339
TPSA
78.1800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
QPIYLJBIUAHGPU-UHFFFAOYSA-N
SMILES
Oc1c(N=CCN2CCOCC2)c(Cl)c(O)c2ncccc12
Aliases
BDBM50106494 (preferred) 7-Chloro-6-(2-morpholin-4-yl-ethylamino)-quinoline-5,8-dione (source_name) BDBM50106494 (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:BDBM50106494 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106494 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID136110902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(N=CCN2CCOCC2)c(Cl)c(O)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045883/BDB045883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045883/BDB045883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045883/BDB045883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045883/BDB045883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045883/BDB045883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50106494 IC50 490 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1