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BDBM50401439

E3L055108
Internal ID: BDB055108
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055108/BDB055108.sdf
Basic Properties
Compound ID
E3L055108
Internal ID
BDB055108
Molecular formula
C20H22ClN9
Molecular weight
423.912000
Exact mass
423.168669
XLogP
2.4324
TPSA
91.6500
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
NKTOEINNBIDTOF-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1
Aliases
BDBM50401439 (preferred) 6-chloro-2-(1,3-dimethylpyrazol-4-yl)-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (source_name) BDBM50401439 (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:BDBM50401439 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401439 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71456035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055108/BDB055108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055108/BDB055108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055108/BDB055108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055108/BDB055108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055108/BDB055108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401439 IC50 22 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1