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BDBM50463483

E3L057150
Internal ID: BDB057150
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057150/BDB057150.sdf
Basic Properties
Compound ID
E3L057150
Internal ID
BDB057150
Molecular formula
C26H29N5O2S
Molecular weight
475.618000
Exact mass
475.204196
XLogP
5.0262
TPSA
91.9300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
Ki > 1000.00000000 nM
3 activity record(s) imported
InChIKey
OKUPZBPYLVKVSU-UHFFFAOYSA-N
SMILES
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
Aliases
BDBM50463483 (preferred) 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (source_name) BDBM50463483 (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:BDBM50463483 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463483 medium
; target=Interleukin-1 receptor-associated kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463483 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463483 Open - 10.1016/j.bmcl.2018.06.040 PMID: 30082069
PubChem CID11561968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057150/BDB057150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057150/BDB057150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057150/BDB057150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057150/BDB057150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057150/BDB057150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50463483 Ki >1000 nM Moderate DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50463483 Ki >2000 nM Low DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50463483 Ki >4000 nM Low DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1