< Back to small molecule database

BDBM50499203

E3L057942
Internal ID: BDB057942
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057942/BDB057942.sdf
Basic Properties
Compound ID
E3L057942
Internal ID
BDB057942
Molecular formula
C28H33F3N4O2
Molecular weight
514.592000
Exact mass
514.255561
XLogP
6.0169
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
UUTHPYJPFVUVPN-OKDJAKQTSA-N
SMILES
O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1
Aliases
BDBM50499203 (preferred) BDBM50499203 (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:BDBM50499203 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499203 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](CO)CC1)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057942/BDB057942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057942/BDB057942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057942/BDB057942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057942/BDB057942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057942/BDB057942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499203 Ki 72 nM High DOI: 10.1016/j.bmcl.2015.10.060
PMID: 26526214 		1