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Repotrectinib

E3L016607
Internal ID: BDB016607
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB016607/BDB016607.sdf
Basic Properties
Compound ID
E3L016607
Internal ID
BDB016607
Molecular formula
C18H18FN5O2
Molecular weight
355.373000
Exact mass
355.144453
XLogP
2.5522
TPSA
80.5500
HBA / HBD
5 / 2
Rotatable bonds
0
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
FIKPXCOQUIZNHB-WDEREUQCSA-N
SMILES
C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
Aliases
BDBM374727 (preferred) Repotrectinib (source_name) BDBM374727 (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:BDBM374727 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374727 Open - 10.1021/acs.jmedchem.9b00446; 10.1021/acs.jmedchem.0c00507 PMID: 31419130; 32432477
PubChem CID135565923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016607/BDB016607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016607/BDB016607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016607/BDB016607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016607/BDB016607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016607/BDB016607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM374727 IC50 64 nM High DOI: 10.1021/acs.jmedchem.0c00507
PMID: 32432477 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM374727 IC50 13 nM High DOI: 10.1021/acs.jmedchem.9b00446
PMID: 31419130 		1