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Brigatinib Impurity 8

E3L047840
Internal ID: BDB047840
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB047840/BDB047840.sdf
Basic Properties
Compound ID
E3L047840
Internal ID
BDB047840
Molecular formula
C30H41ClN7O2P
Molecular weight
598.132000
Exact mass
597.274788
XLogP
5.3984
TPSA
85.8600
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 250.00000000 nM
1 activity record(s) imported
InChIKey
FXYPQFBJRKMLDS-UHFFFAOYSA-N
SMILES
COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Aliases
BDBM50185235 (preferred) Brigatinib Impurity 8 (source_name) BDBM50185235 (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:BDBM50185235 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185235 Open - 10.7270/Q2S46X3X
PubChem CID68165414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047840/BDB047840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047840/BDB047840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047840/BDB047840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047840/BDB047840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047840/BDB047840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50185235 IC50 >250 nM Uncertain DOI: 10.7270/Q2S46X3X 1