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BDBM50500356

E3L057979
Internal ID: BDB057979
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB057979/BDB057979.sdf
Basic Properties
Compound ID
E3L057979
Internal ID
BDB057979
Molecular formula
C25H22N4O
Molecular weight
394.478000
Exact mass
394.179361
XLogP
4.8728
TPSA
74.4700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
QXAZYKBUUHKHCE-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50500356 (preferred) 9-ethyl-6,6-dimethyl-8-(1-methylpyrazol-4-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (source_name) BDBM50500356 (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:BDBM50500356 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500356 Open - 10.1021/acs.jmedchem.5b01136 PMID: 26568289
PubChem CID127042254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1-c1cnn(C)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/BDB057979/BDB057979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057979/BDB057979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057979/BDB057979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057979/BDB057979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057979/BDB057979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50500356 IC50 61 nM High DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1