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BDBM107057

E3L004411
Internal ID: BDB004411
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB004411/BDB004411.sdf
Basic Properties
Compound ID
E3L004411
Internal ID
BDB004411
Molecular formula
C31H41N7O3S
Molecular weight
591.782000
Exact mass
591.299159
XLogP
6.2354
TPSA
125.1300
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
AFTBNZZMNUUEFO-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
Aliases
BDBM107057 (preferred) N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (source_name) BDBM107057 (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:BDBM107057 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM107057 Open - 10.1016/j.bmcl.2015.11.049 PMID: 26750252
PubChem CID44467827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004411/BDB004411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004411/BDB004411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004411/BDB004411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004411/BDB004411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004411/BDB004411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM107057 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2015.11.049
PMID: 26750252 		1