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BDBM50499126

E3L057936
Internal ID: BDB057936
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB057936/BDB057936.sdf
Basic Properties
Compound ID
E3L057936
Internal ID
BDB057936
Molecular formula
C29H28N4O2
Molecular weight
464.569000
Exact mass
464.221226
XLogP
5.6873
TPSA
83.7000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
ZOUKGWPEJXISGG-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50499126 (preferred) 9-ethyl-6,6-dimethyl-8-[1-(oxan-4-yl)pyrazol-4-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (source_name) BDBM50499126 (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:BDBM50499126 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499126 Open - 10.1021/acs.jmedchem.5b01136 PMID: 26568289
PubChem CID127036288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057936/BDB057936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057936/BDB057936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057936/BDB057936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057936/BDB057936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057936/BDB057936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50499126 IC50 78 nM High DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1