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BDBM50519662

E3L058942
Internal ID: BDB058942
Activity data available Local docking-ready structure
Dock with P51617 Dock with P51948 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB058942/BDB058942.sdf
Basic Properties
Compound ID
E3L058942
Internal ID
BDB058942
Molecular formula
C26H23N3O5
Molecular weight
457.486000
Exact mass
457.163771
XLogP
4.1288
TPSA
100.8800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
WVGDUQVQWLHVEA-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
Aliases
BDBM50519662 (preferred) BDBM50519662 (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:BDBM50519662 medium
; target=Interleukin-1 receptor-associated kinase 1
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50519662 medium
; target=Cyclin-H
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50519662 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519662 Open - 10.1021/acs.jmedchem.9b01143 PMID: 31693351
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058942/BDB058942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058942/BDB058942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058942/BDB058942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058942/BDB058942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058942/BDB058942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50519662 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01143
PMID: 31693351 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50519662 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01143
PMID: 31693351 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50519662 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b01143
PMID: 31693351 		1