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BDBM50229973

E3L049008
Internal ID: BDB049008
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB049008/BDB049008.sdf
Basic Properties
Compound ID
E3L049008
Internal ID
BDB049008
Molecular formula
C14H12N6O2S
Molecular weight
328.357000
Exact mass
328.074245
XLogP
3.1425
TPSA
119.8600
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 73.00000000 nM
2 activity record(s) imported
InChIKey
DYTKVFHLKPDNRW-UHFFFAOYSA-N
SMILES
Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
Aliases
BDBM50229973 (preferred) 4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine (source_name) BDBM50229973 (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:BDBM50229973 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50229973 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50229973 Open - 10.1021/jm901913s; 10.1021/acs.jmedchem.8b00049 PMID: 20462263; 30234987
PubChem CID447961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049008/BDB049008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049008/BDB049008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049008/BDB049008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049008/BDB049008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049008/BDB049008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50229973 Ki 73 nM High DOI: 10.1021/jm901913s
PMID: 20462263 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50229973 IC50 168 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1