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BDBM50500352

E3L057975
Internal ID: BDB057975
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB057975/BDB057975.sdf
Basic Properties
Compound ID
E3L057975
Internal ID
BDB057975
Molecular formula
C28H32N4O
Molecular weight
440.591000
Exact mass
440.257612
XLogP
5.0027
TPSA
63.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
LSTKGNJVVPYVIX-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50500352 (preferred) 8-(4-(dimethylamino)piperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile (source_name) BDBM50500352 (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:BDBM50500352 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500352 Open - 10.1021/acs.jmedchem.5b01136 PMID: 26568289
PubChem CID127040603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1N1CCC(N(C)C)CC1)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/BDB057975/BDB057975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057975/BDB057975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057975/BDB057975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057975/BDB057975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057975/BDB057975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50500352 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.5b01136
PMID: 26568289 		1