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BDBM50443505

E3L056423
Internal ID: BDB056423
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056423/BDB056423.sdf
Basic Properties
Compound ID
E3L056423
Internal ID
BDB056423
Molecular formula
C22H21ClN6O2
Molecular weight
436.903000
Exact mass
436.141452
XLogP
4.3485
TPSA
88.9300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
OBDQVCZZFFVZBL-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCCC4)cc3)c2[nH]1
Aliases
BDBM50443505 (preferred) [4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]-pyrrolidin-1-ylmethanone (source_name) BDBM50443505 (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:BDBM50443505 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443505 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72735066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCCC4)cc3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056423/BDB056423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056423/BDB056423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056423/BDB056423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056423/BDB056423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056423/BDB056423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443505 IC50 45 nM High DOI: 10.1021/jm401115g
PMID: 24195668 		1