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Nsd2-IN-1

E3L062154
Internal ID: BDB062154
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB062154/BDB062154.sdf
Basic Properties
Compound ID
E3L062154
Internal ID
BDB062154
Molecular formula
C29H31N5
Molecular weight
449.602000
Exact mass
449.257946
XLogP
5.3189
TPSA
70.8700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 110.00000000 nM
4 activity record(s) imported
InChIKey
YELBNEVEPNGEGQ-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCC(N)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
Aliases
BDBM50594308 (preferred) Nsd2-IN-1 (source_name) BDBM50594308 (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:BDBM50594308 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50594308 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594308 Open - 10.7270/Q2PG1WRN; 10.1021/acs.jmedchem.2c01920; 10.7270/Q2125ZBK; 10.1021/acs.jmedchem.3c00948 PMID: 35704853; 36642961; 39008565; 37578463
PubChem CID164517136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCC(N)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/BDB062154/BDB062154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062154/BDB062154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062154/BDB062154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062154/BDB062154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062154/BDB062154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594308 IC50 110 nM Moderate DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594308 IC50 110 nM Moderate DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594308 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50594308 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1