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1-Methyl-4-phenyl-5-(4-pyridyl)imidazole

E3L063007
Internal ID: BDB063007
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063007/BDB063007.sdf
Basic Properties
Compound ID
E3L063007
Internal ID
BDB063007
Molecular formula
C15H13N3
Molecular weight
235.290000
Exact mass
235.110947
XLogP
3.1491
TPSA
30.7100
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 203.00000000 nM
4 activity record(s) imported
InChIKey
NSJCXUONRHOYTD-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2ccccc2)c1-c1ccncc1
Aliases
BDBM50608082 (preferred) 1-Methyl-4-phenyl-5-(4-pyridyl)imidazole (source_name) BDBM50608082 (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:BDBM50608082 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608082 Open - 10.7270/Q2H70MGD; 10.7270/Q2HQ444G; 10.1016/j.ejmech.2023.115440 PMID: 38805937; 34591474; 37182335
PubChem CID18771483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2ccccc2)c1-c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063007/BDB063007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063007/BDB063007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063007/BDB063007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063007/BDB063007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063007/BDB063007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608082 IC50 203 nM Moderate DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608082 Kd 160000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608082 Kd 160000 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608082 Kd 160000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1