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BDBM50562965

E3L060653
Internal ID: BDB060653
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060653/BDB060653.sdf
Basic Properties
Compound ID
E3L060653
Internal ID
BDB060653
Molecular formula
C19H19FN4O
Molecular weight
338.386000
Exact mass
338.154289
XLogP
3.1134
TPSA
47.9400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 297000.00000000 nM
1 activity record(s) imported
InChIKey
KGGCDCLRIGGOAO-UHFFFAOYSA-N
SMILES
O=C(c1ccc(N2CNC=N2)cc1)N1CCCC1c1ccc(F)cc1
Aliases
BDBM50562965 (preferred) [4-(1,3-Dihydro-1,2,4-triazol-2-yl)phenyl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone (source_name) BDBM50562965 (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:BDBM50562965 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562965 Open - 10.1021/acs.jmedchem.0c01768 PMID: 33522809
PubChem CID162654754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(N2CNC=N2)cc1)N1CCCC1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060653/BDB060653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060653/BDB060653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060653/BDB060653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060653/BDB060653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060653/BDB060653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50562965 Kd 297000 nM Low DOI: 10.1021/acs.jmedchem.0c01768
PMID: 33522809 		1