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BDBM50434625

E3L056028
Internal ID: BDB056028
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056028/BDB056028.sdf
Basic Properties
Compound ID
E3L056028
Internal ID
BDB056028
Molecular formula
C30H35N7O4
Molecular weight
557.655000
Exact mass
557.275053
XLogP
5.7331
TPSA
137.4100
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
GUEYLTKEGFGDCH-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
Aliases
BDBM50434625 (preferred) N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (source_name) BDBM50434625 (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:BDBM50434625 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434625 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID70655062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056028/BDB056028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056028/BDB056028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056028/BDB056028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056028/BDB056028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056028/BDB056028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434625 IC50 47 nM High DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1