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BDBM50499199

E3L057941
Internal ID: BDB057941
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057941/BDB057941.sdf
Basic Properties
Compound ID
E3L057941
Internal ID
BDB057941
Molecular formula
C26H31N5O4
Molecular weight
477.565000
Exact mass
477.237604
XLogP
4.6587
TPSA
113.5300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
DGUFRRJUHIZTQE-AQYVVDRMSA-N
SMILES
O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50499199 (preferred) BDBM50499199 (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:BDBM50499199 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499199 Open - 10.1016/j.bmcl.2015.10.060 PMID: 26526214
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057941/BDB057941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057941/BDB057941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057941/BDB057941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057941/BDB057941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057941/BDB057941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499199 Ki 18 nM High DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1