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SNS032

E3L066546
Internal ID: LIG001116
MGD Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with P51948 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/LIG001116/LIG001116.sdf
Basic Properties
Compound ID
E3L066546
Internal ID
LIG001116
Molecular formula
C17H24N4O2S2
Molecular weight
380.539000
Exact mass
380.134068
XLogP
3.6590
TPSA
80.0500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 62.00000000 nM
11 activity record(s) imported
InChIKey
OUSFTKFNBAZUKL-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Aliases
SNS032 (preferred) BDBM5931 (source_id) MolGlueDB:89 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Interleukin-1 receptor-associated kinase 1
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Cyclin-H
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM5931 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB89 Open -
BindingDB BDBM5931 Open - 10.7270/Q2NC5ZHH; 10.1038/nbt.1990; 10.1038/nbt1358; 10.1021/acs.jmedchem.6b00150; 10.1021/acs.jmedchem.9b01929; 10.1021/acs.jmedchem.0c00744 PMID: 22037378; 18183025; 27171036; 32502343; 32866383
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM5931 BDBM5931 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001116/LIG001116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001116/LIG001116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001116/LIG001116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001116/LIG001116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001116/LIG001116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5931 Kd 7400 nM Low DOI: 10.7270/Q2NC5ZHH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5931 Kd 7400 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5931 Kd 7400 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM5931 IC50 184 nM Moderate DOI: 10.1021/acs.jmedchem.9b01929
PMID: 32502343 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM5931 IC50 62 nM High DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM5931 IC50 62 nM High DOI: 10.1021/acs.jmedchem.0c00744
PMID: 32866383 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM5931 Kd 1700 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM5931 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM5931 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM5931 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM5931 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1