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BDBM50096235

E3L045671
Internal ID: BDB045671
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045671/BDB045671.sdf
Basic Properties
Compound ID
E3L045671
Internal ID
BDB045671
Molecular formula
C20H22ClN9O
Molecular weight
439.911000
Exact mass
439.163584
XLogP
3.0877
TPSA
118.7200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 893.00000000 nM
1 activity record(s) imported
InChIKey
QWEVDRWHPRYUQT-UHFFFAOYSA-N
SMILES
CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
Aliases
BDBM50096235 (preferred) N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide (source_name) BDBM50096235 (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:BDBM50096235 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096235 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
PubChem CID122182482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045671/BDB045671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045671/BDB045671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045671/BDB045671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045671/BDB045671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045671/BDB045671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096235 Ki 893 nM Moderate DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1