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BDBM635491

E3L031686
Internal ID: BDB031686
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031686/BDB031686.sdf
Basic Properties
Compound ID
E3L031686
Internal ID
BDB031686
Molecular formula
C18H15N5O2S
Molecular weight
365.418000
Exact mass
365.094646
XLogP
3.5023
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
HFPZHQLESGVWLH-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1
Aliases
BDBM635491 (preferred) N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]benzenesulfonamide (source_name) BDBM635491 (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:BDBM635491 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635491 Open - 10.7270/Q2CC15F3; 10.7270/Q2K078D7
PubChem CID169551439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031686/BDB031686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031686/BDB031686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031686/BDB031686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031686/BDB031686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031686/BDB031686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635491 Kd 2100 nM Low DOI: 10.7270/Q2K078D7 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635491 Kd 2100 nM Low DOI: 10.7270/Q2CC15F3 1