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Brigatinib

E3L047839
Internal ID: BDB047839
Activity data available Local docking-ready structure
Dock with O14965 Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB047839/BDB047839.sdf
Basic Properties
Compound ID
E3L047839
Internal ID
BDB047839
Molecular formula
C29H39ClN7O2P
Molecular weight
584.105000
Exact mass
583.259138
XLogP
5.0900
TPSA
85.8600
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 14.00000000 nM
4 activity record(s) imported
InChIKey
AILRADAXUVEEIR-UHFFFAOYSA-N
SMILES
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Aliases
BDBM50185140 (preferred) Brigatinib (source_name) BDBM50185140 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50185140 medium
; target=Aurora kinase A
Q9HC35 EML4;C2orf2;EMAPL4
Echinoderm microtubule-associated protein-like 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50185140 medium
; target=Echinoderm microtubule-associated protein-like 4; ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185140 Open - 10.7270/Q29P36D9; 10.1021/acs.jmedchem.0c00507 PMID: 27780853; 32432477
PubChem CID68165256 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047839/BDB047839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047839/BDB047839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047839/BDB047839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047839/BDB047839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047839/BDB047839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50185140 IC50 184 nM Moderate DOI: 10.1021/acs.jmedchem.0c00507
PMID: 32432477 		1
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50185140 IC50 41 nM High DOI: 10.1021/acs.jmedchem.0c00507
PMID: 32432477 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50185140 IC50 146 nM Moderate DOI: 10.7270/Q29P36D9
PMID: 27780853 		1
Echinoderm microtubule-associated protein-like 4
Q9HC35
E3 ligase component 		BindingDB:BDBM50185140 IC50 14 nM High DOI: 10.7270/Q29P36D9
PMID: 27780853 		1