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BDBM50446432

E3L056574
Internal ID: BDB056574
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056574/BDB056574.sdf
Basic Properties
Compound ID
E3L056574
Internal ID
BDB056574
Molecular formula
C30H36ClN7O3
Molecular weight
578.117000
Exact mass
577.256816
XLogP
5.7832
TPSA
97.5200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
HKIZNKMCQOQZTI-UHFFFAOYSA-N
SMILES
CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
Aliases
BDBM50446432 (preferred) Tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (source_name) BDBM50446432 (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:BDBM50446432 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446432 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66547424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056574/BDB056574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056574/BDB056574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056574/BDB056574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056574/BDB056574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056574/BDB056574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446432 IC50 17000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1