< Back to small molecule database

Nsd2-IN-4

E3L063374
Internal ID: BDB063374
Activity data available Local docking-ready structure
Dock with O14686 Dock with O96028 Dock with Q03164 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063374/BDB063374.sdf
Basic Properties
Compound ID
E3L063374
Internal ID
BDB063374
Molecular formula
C18H14ClN3O3
Molecular weight
355.781000
Exact mass
355.072369
XLogP
1.3152
TPSA
88.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 230.00000000 nM
7 activity record(s) imported
InChIKey
XLARJZRINWFNRT-UHFFFAOYSA-N
SMILES
CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2
Aliases
BDBM50616733 (preferred) Nsd2-IN-4 (source_name) BDBM50616733 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14686 KMT2D;ALR;MLL2;MLL4
Histone-lysine N-methyltransferase 2D		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616733 medium
; target=Histone-lysine N-methyltransferase 2D
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616733 medium
; target=Histone-lysine N-methyltransferase NSD2
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616733 medium
; target=Histone-lysine N-methyltransferase 2A
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616733 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616733 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616733 Open - 10.1021/acs.jmedchem.2c01920; 10.7270/Q2125ZBK; 10.7270/Q2MS3ZG4 PMID: 36642961; 39008565; 39230932
PubChem CID167993637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4ncccc4C3=O)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063374/BDB063374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063374/BDB063374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063374/BDB063374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063374/BDB063374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063374/BDB063374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50616733 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase 2D
O14686
E3 ligase component 		BindingDB:BDBM50616733 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616733 IC50 243 nM Moderate DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616733 IC50 230 nM Moderate DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616733 IC50 230 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50616733 IC50 750 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50616733 IC50 690 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1