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BDBM50616741

E3L063382
Internal ID: BDB063382
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063382/BDB063382.sdf
Basic Properties
Compound ID
E3L063382
Internal ID
BDB063382
Molecular formula
C20H20ClF2N3O4
Molecular weight
439.846000
Exact mass
439.111040
XLogP
1.8994
TPSA
99.6000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1280.00000000 nM
1 activity record(s) imported
InChIKey
OGFBLOLLFBNITG-UHFFFAOYSA-N
SMILES
O=C1C(NCCC2(O)CCN(C(=O)C3CC3(F)F)CC2)=C(Cl)C(=O)c2ncccc21
Aliases
BDBM50616741 (preferred) 7-Chloro-6-[2-[1-(2,2-difluorocyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]ethylamino]quinoline-5,8-dione (source_name) BDBM50616741 (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:BDBM50616741 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616741 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172440942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(NCCC2(O)CCN(C(=O)C3CC3(F)F)CC2)=C(Cl)C(=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063382/BDB063382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063382/BDB063382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063382/BDB063382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063382/BDB063382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063382/BDB063382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616741 IC50 1280 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1