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Sinefungin

E3L054457
Internal ID: BDB054457
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB054457/BDB054457.sdf
Basic Properties
Compound ID
E3L054457
Internal ID
BDB054457
Molecular formula
C15H23N7O5
Molecular weight
381.393000
Exact mass
381.176067
XLogP
-2.0628
TPSA
208.6500
HBA / HBD
10 / 6
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 46000.00000000 nM
6 activity record(s) imported
InChIKey
LMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Aliases
BDBM50378739 (preferred) Sinefungin (source_name) BDBM50378739 (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:BDBM50378739 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:BDBM50378739 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:BDBM50378739 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50378739 Open - 10.1021/acs.jmedchem.2c01920; 10.1016/j.ejmech.2023.115440; 10.1016/j.ejmech.2023.115232; 10.7270/Q2H70MGD PMID: 36642961; 37182335; 36863225; 38805937
PubChem CID65482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054457/BDB054457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054457/BDB054457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054457/BDB054457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054457/BDB054457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054457/BDB054457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50378739 IC50 79000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50378739 IC50 79000 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50378739 IC50 46000 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50378739 IC50 46000 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50378739 IC50 61000 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:BDBM50378739 IC50 46000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1