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BDBM50082133

E3L045503
Internal ID: BDB045503
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045503/BDB045503.sdf
Basic Properties
Compound ID
E3L045503
Internal ID
BDB045503
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
2.8046
TPSA
119.0900
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
MSVRQAUNRZMPBR-UHFFFAOYSA-N
SMILES
CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
Aliases
BDBM50082133 (preferred) 2-amino-N-[4-(2-amino-3-cyano-1-ethylindol-5-yl)oxyphenyl]acetamide (source_name) BDBM50082133 (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:BDBM50082133 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50082133 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID118735770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(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/BDB045503/BDB045503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045503/BDB045503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045503/BDB045503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045503/BDB045503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045503/BDB045503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50082133 IC50 12000 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1