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BDBM50616727

E3L063368
Internal ID: BDB063368
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063368/BDB063368.sdf
Basic Properties
Compound ID
E3L063368
Internal ID
BDB063368
Molecular formula
C14H13Cl2FN2O3
Molecular weight
347.173000
Exact mass
346.028726
XLogP
2.2630
TPSA
79.2900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
SVKJKHAFGGSNKI-SSDOTTSWSA-N
SMILES
CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(Cl)nc2C1=O
Aliases
BDBM50616727 (preferred) 2,6-dichloro-7-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinoline-5,8-dione (source_name) BDBM50616727 (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:BDBM50616727 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616727 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172450195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(Cl)nc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063368/BDB063368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063368/BDB063368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063368/BDB063368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063368/BDB063368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063368/BDB063368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616727 IC50 250 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1