< Back to small molecule database

BDBM50627890

E3L064060
Internal ID: BDB064060
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064060/BDB064060.sdf
Basic Properties
Compound ID
E3L064060
Internal ID
BDB064060
Molecular formula
C33H37N5O5
Molecular weight
583.689000
Exact mass
583.279469
XLogP
4.3235
TPSA
142.8600
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
MDIKJIFCQAJLPD-UHFFFAOYSA-N
SMILES
NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
Aliases
BDBM50627890 (preferred) N-[[4-[[4-(6-aminohexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (source_name) BDBM50627890 (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:BDBM50627890 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627890 Open - 10.7270/Q2H70MGD; 10.1021/acs.jmedchem.3c00948 PMID: 38805937; 37578463
PubChem CID168893163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064060/BDB064060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064060/BDB064060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064060/BDB064060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064060/BDB064060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064060/BDB064060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627890 EC50 350 nM Moderate DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627890 Kd 24 nM High DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1