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BDBM50205472

E3L048456
Internal ID: BDB048456
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB048456/BDB048456.sdf
Basic Properties
Compound ID
E3L048456
Internal ID
BDB048456
Molecular formula
C18H13N3OS2
Molecular weight
351.456000
Exact mass
351.050004
XLogP
4.0564
TPSA
54.3500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1300.00000000 nM
3 activity record(s) imported
InChIKey
XOLMRFUGOINFDQ-MHWRWJLKSA-N
SMILES
O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1
Aliases
BDBM50205472 (preferred) (5e)-5-(Quinolin-6-Ylmethylidene)-2-[(Thiophen-2-Ylmethyl)amino]-1,3-Thiazol-4(5h)-One (source_name) BDBM50205472 (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:BDBM50205472 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50205472 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205472 Open - 10.1016/j.bmcl.2012.01.019; 10.1021/acs.jmedchem.8b00049 PMID: 22326168; 30234987
PubChem CID135398497 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048456/BDB048456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048456/BDB048456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048456/BDB048456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048456/BDB048456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048456/BDB048456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50205472 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50205472 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50205472 IC50 17400 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1