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BDBM50106499

E3L045885
Internal ID: BDB045885
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045885/BDB045885.sdf
Basic Properties
Compound ID
E3L045885
Internal ID
BDB045885
Molecular formula
C19H14ClN3O2
Molecular weight
351.793000
Exact mass
351.077454
XLogP
4.7257
TPSA
81.5000
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
YDQFQLGMQJNASR-UHFFFAOYSA-N
SMILES
Oc1c(Cl)c(N=CCc2c[nH]c3ccccc23)c(O)c2ncccc12
Aliases
BDBM50106499 (preferred) 6-Chloro-7-[2-(1H-indol-3-yl)-ethylamino]-quinoline-5,8-dione (source_name) BDBM50106499 (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:BDBM50106499 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106499 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID136110906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(Cl)c(N=CCc2c[nH]c3ccccc23)c(O)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045885/BDB045885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045885/BDB045885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045885/BDB045885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045885/BDB045885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045885/BDB045885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50106499 IC50 450 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1