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BDBM50096233

E3L045669
Internal ID: BDB045669
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045669/BDB045669.sdf
Basic Properties
Compound ID
E3L045669
Internal ID
BDB045669
Molecular formula
C21H21ClN8O
Molecular weight
436.907000
Exact mass
436.152685
XLogP
3.9460
TPSA
115.4800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
GIAAJPPEMQIXPQ-UHFFFAOYSA-N
SMILES
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
Aliases
BDBM50096233 (preferred) 3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentan-1-one (source_name) BDBM50096233 (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:BDBM50096233 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096233 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
PubChem CID122182198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045669/BDB045669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045669/BDB045669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045669/BDB045669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045669/BDB045669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045669/BDB045669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096233 Ki 17 nM High DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1