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BDBM50598857

E3L062326
Internal ID: BDB062326
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062326/BDB062326.sdf
Basic Properties
Compound ID
E3L062326
Internal ID
BDB062326
Molecular formula
C43H40N8O10
Molecular weight
828.839000
Exact mass
828.286739
XLogP
2.8680
TPSA
234.5400
HBA / HBD
12 / 5
Rotatable bonds
15
Heavy atoms / rings
61 / 8
Activity summary
Kd unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
OBZWKPGPTCBYOS-UHFFFAOYSA-N
SMILES
O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1
Aliases
BDBM50598857 (preferred) BDBM50598857 (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:BDBM50598857 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598857 Open - 10.7270/Q2V98D3T; 10.7270/Q2H70MGD PMID: 35895319; 38805937
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062326/BDB062326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062326/BDB062326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062326/BDB062326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062326/BDB062326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062326/BDB062326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50598857 Kd 1100 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50598857 Kd 1100 nM Low DOI: 10.7270/Q2V98D3T
PMID: 35895319 		1