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BDBM50467089

E3L057343
Internal ID: BDB057343
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB057343/BDB057343.sdf
Basic Properties
Compound ID
E3L057343
Internal ID
BDB057343
Molecular formula
C21H21N5O2
Molecular weight
375.432000
Exact mass
375.169525
XLogP
3.1947
TPSA
119.0900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
MLJKHSWYZHQWGO-UHFFFAOYSA-N
SMILES
N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
Aliases
BDBM50467089 (preferred) 2-amino-N-[4-[2-amino-3-cyano-1-(cyclopropylmethyl)indol-5-yl]oxyphenyl]acetamide (source_name) BDBM50467089 (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:BDBM50467089 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467089 Open - 10.1016/j.bmcl.2018.08.012 PMID: 30170942
PubChem CID145993747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057343/BDB057343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057343/BDB057343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057343/BDB057343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057343/BDB057343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057343/BDB057343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50467089 IC50 5800 nM Low DOI: 10.1016/j.bmcl.2018.08.012
PMID: 30170942 		1