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BDBM50401152

E3L055085
Internal ID: BDB055085
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q13233 Dock with Q99570
Structure
/e3_file/ligand_db/generated/BDB055085/BDB055085.sdf
Basic Properties
Compound ID
E3L055085
Internal ID
BDB055085
Molecular formula
C15H18N6O2S
Molecular weight
346.416000
Exact mass
346.121195
XLogP
1.4503
TPSA
115.2700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 10000.00000000 nM
4 activity record(s) imported
InChIKey
IVYWKCAOPCHVMX-UHFFFAOYSA-N
SMILES
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
Aliases
BDBM50401152 (preferred) 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-tert-butylpyridine-3-sulfonamide (source_name) BDBM50401152 (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:BDBM50401152 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401152 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401152 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q99570 PIK3R4;VPS15
Phosphoinositide 3-kinase regulatory subunit 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401152 medium
; target=Phosphoinositide 3-kinase regulatory subunit 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401152 Open - 10.1016/j.bmcl.2012.05.090 PMID: 22726925
PubChem CID44557921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055085/BDB055085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055085/BDB055085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055085/BDB055085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055085/BDB055085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055085/BDB055085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401152 IC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2012.05.090
PMID: 22726925 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50401152 IC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2012.05.090
PMID: 22726925 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50401152 IC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2012.05.090
PMID: 22726925 		1
Phosphoinositide 3-kinase regulatory subunit 4
Q99570
E3 ligase component 		BindingDB:BDBM50401152 IC50 <10000 nM Uncertain DOI: 10.1016/j.bmcl.2012.05.090
PMID: 22726925 		1