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Cp-724714

E3L001467
Internal ID: BDB001467
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB001467/BDB001467.sdf
Basic Properties
Compound ID
E3L001467
Internal ID
BDB001467
Molecular formula
C27H27N5O3
Molecular weight
469.545000
Exact mass
469.211390
XLogP
4.9533
TPSA
98.2600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
Kd > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LLVZBTWPGQVVLW-SNAWJCMRSA-N
SMILES
COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
Aliases
BDBM31340 (preferred) Cp-724714 (source_name) BDBM31340 (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:BDBM31340 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31340 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31340 Open - 10.1038/nbt1358 PMID: 18183025
PubChem CID9874913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001467/BDB001467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001467/BDB001467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001467/BDB001467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001467/BDB001467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001467/BDB001467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31340 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM31340 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1