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BDBM50096232

E3L045668
Internal ID: BDB045668
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045668/BDB045668.sdf
Basic Properties
Compound ID
E3L045668
Internal ID
BDB045668
Molecular formula
C19H19ClN8O
Molecular weight
410.869000
Exact mass
410.137035
XLogP
3.9366
TPSA
116.4300
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
HQXOLFDJJIERLJ-UHFFFAOYSA-N
SMILES
Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
Aliases
BDBM50096232 (preferred) 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (source_name) BDBM50096232 (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:BDBM50096232 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096232 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
PubChem CID89766055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045668/BDB045668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045668/BDB045668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045668/BDB045668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045668/BDB045668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045668/BDB045668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096232 Ki 25 nM High DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1