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BDBM121390

E3L005210
Internal ID: BDB005210
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005210/BDB005210.sdf
Basic Properties
Compound ID
E3L005210
Internal ID
BDB005210
Molecular formula
C27H26N6O4S
Molecular weight
530.610000
Exact mass
530.173624
XLogP
4.4148
TPSA
147.5500
HBA / HBD
8 / 5
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
BRTHUECZMVKNMQ-FQEVSTJZSA-N
SMILES
COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](O)CO)c5)cnc(N)c34)cc2)cc1
Aliases
BDBM121390 (preferred) n-[4-(4-Amino-7-{1-[(2s)-2,3-dihydroxypropyl]-1h-pyrazol-4-yl}thieno[3,2-c]pyridin-3-yl)phenyl]-n'-(4-methoxyphenyl)urea (source_name) BDBM121390 (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:BDBM121390 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM121390 Open - 10.7270/Q21Z4327
PubChem CID46223480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](O)CO)c5)cnc(N)c34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005210/BDB005210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005210/BDB005210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005210/BDB005210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005210/BDB005210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005210/BDB005210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM121390 IC50 570 nM Moderate DOI: 10.7270/Q21Z4327 1