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BDBM50616724

E3L063365
Internal ID: BDB063365
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063365/BDB063365.sdf
Basic Properties
Compound ID
E3L063365
Internal ID
BDB063365
Molecular formula
C19H14ClN3O2
Molecular weight
351.793000
Exact mass
351.077454
XLogP
3.2246
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 2290.00000000 nM
1 activity record(s) imported
InChIKey
RMLBSODULWIGPL-UHFFFAOYSA-N
SMILES
O=C1C(NCCc2c[nH]c3ccccc23)=C(Cl)C(=O)c2ncccc21
Aliases
BDBM50616724 (preferred) 7-chloro-6-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione (source_name) BDBM50616724 (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:BDBM50616724 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616724 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172461207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(NCCc2c[nH]c3ccccc23)=C(Cl)C(=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063365/BDB063365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063365/BDB063365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063365/BDB063365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063365/BDB063365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063365/BDB063365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616724 IC50 2290 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1