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BDBM50466801

E3L057319
Internal ID: BDB057319
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB057319/BDB057319.sdf
Basic Properties
Compound ID
E3L057319
Internal ID
BDB057319
Molecular formula
C21H23FN5O2+
Molecular weight
396.446000
Exact mass
396.183030
XLogP
2.6565
TPSA
88.1200
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
ASQDMAQHZGURLM-GFCCVEGCSA-O
SMILES
Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
Aliases
BDBM50466801 (preferred) (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,8,20-triaza-5-azoniatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-9-one (source_name) BDBM50466801 (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:BDBM50466801 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466801 Open - 10.1016/j.ejmech.2017.04.032 PMID: 28431340
PubChem CID145992021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057319/BDB057319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057319/BDB057319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057319/BDB057319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057319/BDB057319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057319/BDB057319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50466801 IC50 0.7 nM Very high DOI: 10.1016/j.ejmech.2017.04.032
PMID: 28431340 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50466801 IC50 14 nM High DOI: 10.1016/j.ejmech.2017.04.032
PMID: 28431340 		1