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BDBM50467094

E3L057345
Internal ID: BDB057345
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB057345/BDB057345.sdf
Basic Properties
Compound ID
E3L057345
Internal ID
BDB057345
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
2.7934
TPSA
89.9900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DBDFIKCROZYTSQ-UHFFFAOYSA-N
SMILES
Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc21
Aliases
BDBM50467094 (preferred) 5-(3-aminobenzyloxy)-2-amino-1-methyl-1H-indole-3-carbonitrile (source_name) BDBM50467094 (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:BDBM50467094 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467094 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID22180716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057345/BDB057345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057345/BDB057345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057345/BDB057345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057345/BDB057345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057345/BDB057345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50467094 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1