< Back to small molecule database

BDBM50594294

E3L062140
Internal ID: BDB062140
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062140/BDB062140.sdf
Basic Properties
Compound ID
E3L062140
Internal ID
BDB062140
Molecular formula
C24H21N3O
Molecular weight
367.452000
Exact mass
367.168462
XLogP
4.8881
TPSA
61.8400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 13810.00000000 nM
1 activity record(s) imported
InChIKey
OLTYIKCTQRSJMU-UHFFFAOYSA-N
SMILES
Cc1cc(CO)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
Aliases
BDBM50594294 (preferred) 4-[5-[4-(Hydroxymethyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]naphthalene-1-carbonitrile (source_name) BDBM50594294 (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:BDBM50594294 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594294 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168296271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CO)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062140/BDB062140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062140/BDB062140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062140/BDB062140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062140/BDB062140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062140/BDB062140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594294 IC50 13810 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1