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BDBM347881

E3L015925
Internal ID: BDB015925
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015925/BDB015925.sdf
Basic Properties
Compound ID
E3L015925
Internal ID
BDB015925
Molecular formula
C34H43N9O
Molecular weight
593.780000
Exact mass
593.359057
XLogP
5.2674
TPSA
97.0000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
FOTBDVFUZHABEA-DEAKIZSRSA-N
SMILES
CN1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn([C@H]3CC[C@]4(CCC(=O)N4C)CC3)c2)CC1
Aliases
BDBM347881 (preferred) BDBM347881 (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:BDBM347881 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347881 Open - 10.7270/Q29S1T4F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn([C@H]3CC[C@]4(CCC(=O)N4C)CC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015925/BDB015925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015925/BDB015925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015925/BDB015925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015925/BDB015925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015925/BDB015925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347881 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1