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BDBM50096228

E3L045664
Internal ID: BDB045664
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045664/BDB045664.sdf
Basic Properties
Compound ID
E3L045664
Internal ID
BDB045664
Molecular formula
C21H22ClN9O
Molecular weight
451.922000
Exact mass
451.163584
XLogP
3.0551
TPSA
118.7200
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
Ki > 5400.00000000 nM
1 activity record(s) imported
InChIKey
CYXJGDDHTZEOTA-CYBMUJFWSA-N
SMILES
CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
Aliases
BDBM50096228 (preferred) (3R)-3-[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (source_name) BDBM50096228 (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:BDBM50096228 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096228 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
PubChem CID122182484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045664/BDB045664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045664/BDB045664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045664/BDB045664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045664/BDB045664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045664/BDB045664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096228 Ki >5400 nM Low DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1