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BDBM50520591

E3L059044
Internal ID: BDB059044
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB059044/BDB059044.sdf
Basic Properties
Compound ID
E3L059044
Internal ID
BDB059044
Molecular formula
C27H35IN8O4S
Molecular weight
694.600000
Exact mass
694.154671
XLogP
3.9496
TPSA
132.0300
HBA / HBD
10 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 3
Activity summary
EC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
ADQFBAMWKUTCQJ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
Aliases
BDBM50520591 (preferred) N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(dimethylsulfamoyl)anilino]-5-iodopyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (source_name) BDBM50520591 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HC35 EML4;C2orf2;EMAPL4
Echinoderm microtubule-associated protein-like 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50520591 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520591 Open - 10.1016/j.ejmech.2017.04.079 PMID: 28528303
PubChem CID155532442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059044/BDB059044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059044/BDB059044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059044/BDB059044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059044/BDB059044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059044/BDB059044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50520591 EC50 21 nM High DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1