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BDBM50562960

E3L060648
Internal ID: BDB060648
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060648/BDB060648.sdf
Basic Properties
Compound ID
E3L060648
Internal ID
BDB060648
Molecular formula
C19H18N2O2
Molecular weight
306.365000
Exact mass
306.136828
XLogP
3.5442
TPSA
53.3300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 208000.00000000 nM
1 activity record(s) imported
InChIKey
AWDWOBNOEJNFCL-UHFFFAOYSA-N
SMILES
COc1ccc(C2CCCN2C(=O)c2ccc(C#N)cc2)cc1
Aliases
BDBM50562960 (preferred) 4-[2-(4-Methoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile (source_name) BDBM50562960 (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:BDBM50562960 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562960 Open - 10.1021/acs.jmedchem.0c01768 PMID: 33522809
PubChem CID42919735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2CCCN2C(=O)c2ccc(C#N)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060648/BDB060648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060648/BDB060648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060648/BDB060648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060648/BDB060648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060648/BDB060648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50562960 Kd 208000 nM Low DOI: 10.1021/acs.jmedchem.0c01768
PMID: 33522809 		1