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Nsd2-pwwp1-IN-3

E3L062152
Internal ID: BDB062152
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062152/BDB062152.sdf
Basic Properties
Compound ID
E3L062152
Internal ID
BDB062152
Molecular formula
C34H39N5O2
Molecular weight
549.719000
Exact mass
549.310375
XLogP
6.8849
TPSA
83.1800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 8050.00000000 nM
1 activity record(s) imported
InChIKey
PHJINNRDSQREGF-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
Aliases
BDBM50594306 (preferred) Nsd2-pwwp1-IN-3 (source_name) BDBM50594306 (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:BDBM50594306 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594306 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168270122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062152/BDB062152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062152/BDB062152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062152/BDB062152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062152/BDB062152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062152/BDB062152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594306 IC50 8050 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1