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Chaetocin

E3L052224
Internal ID: BDB052224
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q09472 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB052224/BDB052224.sdf
Basic Properties
Compound ID
E3L052224
Internal ID
BDB052224
Molecular formula
C30H28N6O6S4
Molecular weight
696.858000
Exact mass
696.095317
XLogP
1.3340
TPSA
145.7600
HBA / HBD
12 / 4
Rotatable bonds
3
Heavy atoms / rings
46 / 12
Activity summary
IC50 unknown 3200.00000000 nM
6 activity record(s) imported
InChIKey
PZPPOCZWRGNKIR-PNVYSBBASA-N
SMILES
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
Aliases
BDBM50315537 (preferred) Chaetocin (source_name) BDBM50315537 (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:BDBM50315537 medium
; target=Histone-lysine N-methyltransferase NSD2
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50315537 medium
; target=Hypoxia-inducible factor 1-alpha
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50315537 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:BDBM50315537 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315537 Open - 10.1016/j.ejmech.2023.115440; 10.1021/acs.jmedchem.8b01596; 10.1016/j.bmc.2019.01.042 PMID: 37182335; 30682255; 30819620
PubChem CID11657687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052224/BDB052224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052224/BDB052224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052224/BDB052224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052224/BDB052224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052224/BDB052224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50315537 IC50 6000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50315537 IC50 11000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50315537 IC50 3200 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:BDBM50315537 IC50 16000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50315537 IC50 12500 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50315537 IC50 12500 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1