< Back to small molecule database

BDBM50629735

E3L064188
Internal ID: BDB064188
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064188/BDB064188.sdf
Basic Properties
Compound ID
E3L064188
Internal ID
BDB064188
Molecular formula
C18H15FN4O
Molecular weight
322.343000
Exact mass
322.122989
XLogP
4.0462
TPSA
56.7400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1900.00000000 nM
2 activity record(s) imported
InChIKey
FOQLCYIBXICLES-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
Aliases
BDBM50629735 (preferred) 4-[5-(7-Fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole (source_name) BDBM50629735 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50629735 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629735 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem CID138115348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064188/BDB064188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064188/BDB064188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064188/BDB064188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064188/BDB064188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064188/BDB064188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629735 IC50 1900 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629735 Kd 6800 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1