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BDBM50082132

E3L045502
Internal ID: BDB045502
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045502/BDB045502.sdf
Basic Properties
Compound ID
E3L045502
Internal ID
BDB045502
Molecular formula
C18H17N5O2
Molecular weight
335.367000
Exact mass
335.138225
XLogP
2.3217
TPSA
119.0900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 47000.00000000 nM
1 activity record(s) imported
InChIKey
BYFWRNNQCQLOCH-UHFFFAOYSA-N
SMILES
Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
Aliases
BDBM50082132 (preferred) 2-amino-N-[4-(2-amino-3-cyano-1-methylindol-5-yl)oxyphenyl]acetamide (source_name) BDBM50082132 (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:BDBM50082132 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50082132 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID118735771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045502/BDB045502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045502/BDB045502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045502/BDB045502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045502/BDB045502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045502/BDB045502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50082132 IC50 47000 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1