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Syk-IN-1

E3L045365
Internal ID: BDB045365
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045365/BDB045365.sdf
Basic Properties
Compound ID
E3L045365
Internal ID
BDB045365
Molecular formula
C18H22N8O
Molecular weight
366.429000
Exact mass
366.191657
XLogP
1.8772
TPSA
147.6300
HBA / HBD
7 / 5
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
FPQNRXITKTZFMF-NWDGAFQWSA-N
SMILES
NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
Aliases
BDBM50076185 (preferred) Syk-IN-1 (source_name) BDBM50076185 (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:BDBM50076185 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076185 Open - 10.1021/jm5018863 PMID: 25633741
PubChem CID72202597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045365/BDB045365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045365/BDB045365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045365/BDB045365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045365/BDB045365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045365/BDB045365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50076185 Kd 67 nM High DOI: 10.1021/jm5018863
PMID: 25633741 		1