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BDBM538621

E3L024054
Internal ID: BDB024054
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB024054/BDB024054.sdf
Basic Properties
Compound ID
E3L024054
Internal ID
BDB024054
Molecular formula
C21H23N7O
Molecular weight
389.463000
Exact mass
389.196408
XLogP
2.0629
TPSA
92.3000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
Kd unknown 2.90000000 nM
3 activity record(s) imported
InChIKey
HTJGFHHVVPNDMR-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cn3c(-c4cccc(NC5CCNC5)n4)cnc3cc2CO)cn1
Aliases
BDBM538621 (preferred) [6-(1-Methylpyrazol-4-yl)-3-[6-(pyrrolidin-3-ylamino)-2-pyridinyl]imidazo[1,2-a]pyridin-7-yl]methanol (source_name) BDBM538621 (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:BDBM538621 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538621 Open - 10.7270/Q2154MW8
PubChem CID153515746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cn3c(-c4cccc(NC5CCNC5)n4)cnc3cc2CO)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024054/BDB024054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024054/BDB024054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024054/BDB024054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024054/BDB024054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024054/BDB024054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538621 IC50 23 nM High DOI: 10.7270/Q2154MW8 2 source records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538621 Kd 2.9 nM Very high DOI: 10.7270/Q2154MW8 1