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BDBM50648020

E3L065196
Internal ID: BDB065196
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065196/BDB065196.sdf
Basic Properties
Compound ID
E3L065196
Internal ID
BDB065196
Molecular formula
C34H32ClN9O2
Molecular weight
634.144000
Exact mass
633.236749
XLogP
6.3522
TPSA
155.8000
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PACHKDZLOQGLDD-UHFFFAOYSA-N
SMILES
N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
Aliases
BDBM50648020 (preferred) N-(2-aminophenyl)-4-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]pyrazol-1-yl]methyl]benzamide (source_name) BDBM50648020 (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:BDBM50648020 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648020 Open - 10.7270/Q2TX3M2V PMID: 39178382
PubChem CID177378986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065196/BDB065196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065196/BDB065196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065196/BDB065196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065196/BDB065196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065196/BDB065196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50648020 IC50 >10000 nM Low DOI: 10.7270/Q2TX3M2V
PMID: 39178382 		1