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BDBM50082128

E3L045500
Internal ID: BDB045500
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045500/BDB045500.sdf
Basic Properties
Compound ID
E3L045500
Internal ID
BDB045500
Molecular formula
C18H17N5O3
Molecular weight
351.366000
Exact mass
351.133139
XLogP
1.6722
TPSA
150.1800
HBA / HBD
6 / 5
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
COLOVWUHIINYEF-HNNXBMFYSA-N
SMILES
N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12
Aliases
BDBM50082128 (preferred) (2s)-2-Amino-N-[4-[(2-Amino-3-Cyano-1h-Indol-5-Yl)oxy]phenyl]-3-Hydroxy-Propanamide (source_name) BDBM50082128 (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:BDBM50082128 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50082128 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID58619539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045500/BDB045500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045500/BDB045500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045500/BDB045500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045500/BDB045500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045500/BDB045500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50082128 IC50 11000 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1