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TC Lpa5 4

E3L054827
Internal ID: BDB054827
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB054827/BDB054827.sdf
Basic Properties
Compound ID
E3L054827
Internal ID
BDB054827
Molecular formula
C23H23ClN2O3
Molecular weight
410.901000
Exact mass
410.139720
XLogP
5.9472
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2300.00000000 nM
3 activity record(s) imported
InChIKey
BNALUYKEGYUHQC-UHFFFAOYSA-N
SMILES
COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
Aliases
BDBM50388091 (preferred) TC Lpa5 4 (source_name) BDBM50388091 (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:BDBM50388091 medium
; target=Histone-lysine N-methyltransferase NSD2
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50388091 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:BDBM50388091 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50388091 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem CID66552906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054827/BDB054827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054827/BDB054827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054827/BDB054827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054827/BDB054827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054827/BDB054827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50388091 IC50 8500 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50388091 IC50 2300 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50388091 IC50 12000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1