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WZ-4002

E3L054642
Internal ID: BDB054642
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB054642/BDB054642.sdf
Basic Properties
Compound ID
E3L054642
Internal ID
BDB054642
Molecular formula
C25H27ClN6O3
Molecular weight
494.983000
Exact mass
494.183316
XLogP
4.5508
TPSA
91.8500
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 6258.00000000 nM
1 activity record(s) imported
InChIKey
ITTRLTNMFYIYPA-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
Aliases
BDBM50383274 (preferred) WZ-4002 (source_name) BDBM50383274 (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:BDBM50383274 medium
; target=ALK tyrosine kinase receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383274 Open - 10.1016/j.ejmech.2017.04.079 PMID: 28528303
PubChem CID44607530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054642/BDB054642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054642/BDB054642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054642/BDB054642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054642/BDB054642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054642/BDB054642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
ALK tyrosine kinase receptor
Q9HC35
E3 ligase component 		BindingDB:BDBM50383274 EC50 6258 nM Low DOI: 10.1016/j.ejmech.2017.04.079
PMID: 28528303 		1