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BDBM50652922

E3L065430
Internal ID: BDB065430
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB065430/BDB065430.sdf
Basic Properties
Compound ID
E3L065430
Internal ID
BDB065430
Molecular formula
C20H30N4O4S
Molecular weight
422.551000
Exact mass
422.198776
XLogP
1.8769
TPSA
118.5300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JYZQPJRVTADXNE-BSBCAUIJSA-N
SMILES
N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1
Aliases
BDBM50652922 (preferred) BDBM50652922 (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:BDBM50652922 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:BDBM50652922 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652922 Open - 10.7270/Q22B93SN PMID: 29856759
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065430/BDB065430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065430/BDB065430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065430/BDB065430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065430/BDB065430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065430/BDB065430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50652922 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50652922 IC50 >10000 nM Low DOI: 10.7270/Q22B93SN
PMID: 29856759 		1