< Back to small molecule database

BDBM50520592

E3L059045
Internal ID: BDB059045
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB059045/BDB059045.sdf
Basic Properties
Compound ID
E3L059045
Internal ID
BDB059045
Molecular formula
C28H37N7O4S
Molecular weight
567.716000
Exact mass
567.262774
XLogP
4.2768
TPSA
128.7900
HBA / HBD
10 / 3
Rotatable bonds
13
Heavy atoms / rings
40 / 3
Activity summary
EC50 unknown 2182.00000000 nM
1 activity record(s) imported
InChIKey
ZCICFBOTBSKMJF-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
Aliases
BDBM50520592 (preferred) N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (source_name) BDBM50520592 (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:BDBM50520592 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520592 Open - 10.1016/j.ejmech.2017.04.079 PMID: 28528303
PubChem CID155540048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(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/BDB059045/BDB059045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059045/BDB059045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059045/BDB059045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059045/BDB059045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059045/BDB059045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50520592 EC50 2182 nM Low DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1