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BDBM50401421

E3L055090
Internal ID: BDB055090
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055090/BDB055090.sdf
Basic Properties
Compound ID
E3L055090
Internal ID
BDB055090
Molecular formula
C22H23Cl2N7
Molecular weight
456.381000
Exact mass
455.139199
XLogP
4.2958
TPSA
65.8700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Kd unknown 7.50000000 nM
4 activity record(s) imported
InChIKey
AKJBLKUZXRMECW-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Aliases
BDBM50401421 (preferred) 6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine (source_name) BDBM50401421 (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:BDBM50401421 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401421 Open - 10.1021/jm300952s; 10.7270/Q25Q515Z PMID: 23043539; 33719439
PubChem CID71454279 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(Cc4ccc(Cl)cc4)CC3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055090/BDB055090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055090/BDB055090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055090/BDB055090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055090/BDB055090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055090/BDB055090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401421 IC50 38 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401421 IC50 30 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401421 Kd 7.5 nM Very high DOI: 10.1021/jm300952s
PMID: 23043539 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401421 Kd 7.5 nM Very high DOI: 10.7270/Q25Q515Z
PMID: 33719439 		1