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BDBM50242512

E3L049537
Internal ID: BDB049537
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB049537/BDB049537.sdf
Basic Properties
Compound ID
E3L049537
Internal ID
BDB049537
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
3.6278
TPSA
99.8500
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ITNDOQQPJSLLLO-UHFFFAOYSA-N
SMILES
Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
Aliases
BDBM50242512 (preferred) 2-amino-7-methyl-4-[(4-methylphenyl)methylamino]-9H-pyrimido[4,5-b]indol-6-ol (source_name) BDBM50242512 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50242512 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242512 Open - 10.1016/j.bmcl.2017.04.053 PMID: 28478927
PubChem CID137659496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049537/BDB049537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049537/BDB049537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049537/BDB049537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049537/BDB049537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049537/BDB049537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50242512 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2017.04.053
PMID: 28478927 		1