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BDBM50616738

E3L063379
Internal ID: BDB063379
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063379/BDB063379.sdf
Basic Properties
Compound ID
E3L063379
Internal ID
BDB063379
Molecular formula
C18H15ClF3N3O4
Molecular weight
429.782000
Exact mass
429.070318
XLogP
1.6052
TPSA
108.3900
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
WKHWLIIGJCKEDM-KLAILNCOSA-N
SMILES
C[C@@](O)(C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2)C(F)(F)F
Aliases
BDBM50616738 (preferred) (2R)-N-[3-[(6-chloro-5,8-dioxoquinolin-7-yl)amino]-1-bicyclo[1.1.1]pentanyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (source_name) BDBM50616738 (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:BDBM50616738 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616738 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172471319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@](O)(C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063379/BDB063379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063379/BDB063379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063379/BDB063379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063379/BDB063379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063379/BDB063379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616738 IC50 420 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1