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pelitinib

E3L067205
Internal ID: LIG001775
MGD Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/LIG001775/LIG001775.sdf
Basic Properties
Compound ID
E3L067205
Internal ID
LIG001775
Molecular formula
C24H23ClFN5O2
Molecular weight
467.932000
Exact mass
467.152431
XLogP
5.0976
TPSA
90.2800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
Kd > 10000.00000000 nM
2 activity record(s) imported
InChIKey
WVUNYSQLFKLYNI-AATRIKPKSA-N
SMILES
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Aliases
pelitinib (preferred) BDBM31090 (source_id) MolGlueDB:503 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31090 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31090 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB503 Open -
BindingDB BDBM31090 Open - 10.1038/nbt1358 PMID: 18183025
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM31090 BDBM31090 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001775/LIG001775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001775/LIG001775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001775/LIG001775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001775/LIG001775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001775/LIG001775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31090 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM31090 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1