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BDBM50253251

E3L049986
Internal ID: BDB049986
Activity data available Local docking-ready structure
Dock with Q99570
Structure
/e3_file/ligand_db/generated/BDB049986/BDB049986.sdf
Basic Properties
Compound ID
E3L049986
Internal ID
BDB049986
Molecular formula
C17H17N9O
Molecular weight
363.385000
Exact mass
363.155606
XLogP
0.8370
TPSA
128.9100
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
KNRONZUHGXIQLA-UHFFFAOYSA-N
SMILES
CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
Aliases
BDBM50253251 (preferred) 5-(3-Amino-6-(imidazo[1,2-a]pyridin-3-yl)-5-methylpyrazin-2-yl)-N,1-dimethyl-1H-1,2,4-triazole-3-carboxamide (source_name) BDBM50253251 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q99570 PIK3R4;VPS15
Phosphoinositide 3-kinase regulatory subunit 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50253251 medium
; target=Phosphoinositide 3-kinase regulatory subunit 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253251 Open - 10.1016/j.bmcl.2017.05.028 PMID: 28526367
PubChem CID137639139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049986/BDB049986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049986/BDB049986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049986/BDB049986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049986/BDB049986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049986/BDB049986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Phosphoinositide 3-kinase regulatory subunit 4
Q99570
E3 ligase component 		BindingDB:BDBM50253251 IC50 16000 nM Low DOI: 10.1016/j.bmcl.2017.05.028
PMID: 28526367 		1