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5-benzyloxy-2-amino-1H-indole-3-carbonitrile

E3L057342
Internal ID: BDB057342
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB057342/BDB057342.sdf
Basic Properties
Compound ID
E3L057342
Internal ID
BDB057342
Molecular formula
C16H13N3O
Molecular weight
263.300000
Exact mass
263.105862
XLogP
3.2008
TPSA
74.8300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
PAOATYUTLBQHTL-UHFFFAOYSA-N
SMILES
N#Cc1c(N)[nH]c2ccc(OCc3ccccc3)cc12
Aliases
BDBM50467088 (preferred) 5-benzyloxy-2-amino-1H-indole-3-carbonitrile (source_name) BDBM50467088 (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:BDBM50467088 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467088 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID22180707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)[nH]c2ccc(OCc3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057342/BDB057342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057342/BDB057342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057342/BDB057342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057342/BDB057342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057342/BDB057342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50467088 IC50 49000 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1