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BDBM121388

E3L005208
Internal ID: BDB005208
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005208/BDB005208.sdf
Basic Properties
Compound ID
E3L005208
Internal ID
BDB005208
Molecular formula
C27H26N6O2S
Molecular weight
498.612000
Exact mass
498.183795
XLogP
5.7422
TPSA
118.0900
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
VKBFHTIUXUCYRQ-KRWDZBQOSA-N
SMILES
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1
Aliases
BDBM121388 (preferred) 1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (source_name) BDBM121388 (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:BDBM121388 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM121388 Open - 10.7270/Q21Z4327
PubChem CID68620328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005208/BDB005208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005208/BDB005208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005208/BDB005208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005208/BDB005208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005208/BDB005208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM121388 IC50 248 nM Moderate DOI: 10.7270/Q21Z4327 1