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JH-VIII-157-02

E3L057935
Internal ID: BDB057935
Activity data available Local docking-ready structure
Dock with P51617 Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB057935/BDB057935.sdf
Basic Properties
Compound ID
E3L057935
Internal ID
BDB057935
Molecular formula
C28H27N5O2
Molecular weight
465.557000
Exact mass
465.216475
XLogP
4.4240
TPSA
94.7800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
IDGNCVHQDDOPND-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50499105 (preferred) JH-VIII-157-02 (source_name) BDBM50499105 (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:BDBM50499105 medium
; target=Interleukin-1 receptor-associated kinase 1
Q9HC35 EML4;C2orf2;EMAPL4
Echinoderm microtubule-associated protein-like 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50499105 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499105 Open - 10.1021/acs.jmedchem.5b01136 PMID: 26568289
PubChem CID127037084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057935/BDB057935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057935/BDB057935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057935/BDB057935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057935/BDB057935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057935/BDB057935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50499105 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50499105 IC50 14 nM High DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1