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BDBM8066

E3L000095
Internal ID: BDB000095
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000095/BDB000095.sdf
Basic Properties
Compound ID
E3L000095
Internal ID
BDB000095
Molecular formula
C17H19N5S
Molecular weight
325.441000
Exact mass
325.136117
XLogP
4.0265
TPSA
53.9400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 6.90000000 nM
1 activity record(s) imported
InChIKey
FGGSNQOBRJVAKL-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
Aliases
BDBM8066 (preferred) N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine (source_name) BDBM8066 (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:BDBM8066 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM8066 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID447962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000095/BDB000095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000095/BDB000095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000095/BDB000095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000095/BDB000095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000095/BDB000095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM8066 Ki 6.9 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1