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2-Amino-6-(2-methylaziridin-1-yl)benzo[d]thiazol-4-ol

E3L063002
Internal ID: BDB063002
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063002/BDB063002.sdf
Basic Properties
Compound ID
E3L063002
Internal ID
BDB063002
Molecular formula
C10H11N3OS
Molecular weight
221.285000
Exact mass
221.062283
XLogP
1.7926
TPSA
62.1500
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 1400.00000000 nM
8 activity record(s) imported
InChIKey
PHBIAWCGMOCBGF-UHFFFAOYSA-N
SMILES
CC1CN1c1cc(O)c2nc(N)sc2c1
Aliases
BDBM50608077 (preferred) 2-Amino-6-(2-methylaziridin-1-yl)benzo[d]thiazol-4-ol (source_name) BDBM50608077 (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:BDBM50608077 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:BDBM50608077 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:BDBM50608077 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608077 Open - 10.7270/Q2H70MGD; 10.7270/Q2HQ444G; 10.1016/j.ejmech.2022.115028; 10.1021/acs.jmedchem.3c00948 PMID: 38805937; 34591474; 36528996; 37578463
PubChem CID138713923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN1c1cc(O)c2nc(N)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063002/BDB063002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063002/BDB063002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063002/BDB063002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063002/BDB063002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063002/BDB063002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50608077 IC50 26700 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608077 IC50 14300 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 5800 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 1400 nM Low DOI: 10.1016/j.ejmech.2022.115028
PMID: 36528996 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 1400000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 5800 nM Low DOI: 10.1016/j.ejmech.2022.115028
PMID: 36528996 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50608077 IC50 5800 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1