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Siais117

E3L060418
Internal ID: BDB060418
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB060418/BDB060418.sdf
Basic Properties
Compound ID
E3L060418
Internal ID
BDB060418
Molecular formula
C57H76ClN10O7PS
Molecular weight
1111.792000
Exact mass
1110.504530
XLogP
9.7107
TPSA
220.1100
HBA / HBD
14 / 6
Rotatable bonds
24
Heavy atoms / rings
77 / 7
Activity summary
IC50 unknown 146.00000000 nM
1 activity record(s) imported
InChIKey
DYUJLNPTOOBZBB-CCXZOALNSA-N
SMILES
COc1cc(N2CCC(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Aliases
BDBM50551598 (preferred) Siais117 (source_name) BDBM50551598 (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:BDBM50551598 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50551598 Open - 10.1016/j.ejmech.2020.112190 PMID: 32179332
PubChem CID141763005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060418/BDB060418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060418/BDB060418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060418/BDB060418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060418/BDB060418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060418/BDB060418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50551598 IC50 146 nM Moderate DOI: 10.1016/j.ejmech.2020.112190
PMID: 32179332 		1