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BDBM50446443

E3L056585
Internal ID: BDB056585
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056585/BDB056585.sdf
Basic Properties
Compound ID
E3L056585
Internal ID
BDB056585
Molecular formula
C26H27ClN6O3
Molecular weight
506.994000
Exact mass
506.183316
XLogP
5.4629
TPSA
94.2800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JQPIFTKCYKIRJS-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
Aliases
BDBM50446443 (preferred) Tert-butyl 6-[4-(azetidine-1-carbonyl)-2-chloroanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (source_name) BDBM50446443 (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:BDBM50446443 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446443 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056585/BDB056585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056585/BDB056585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056585/BDB056585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056585/BDB056585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056585/BDB056585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446443 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1