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Centrinone

E3L061987
Internal ID: BDB061987
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061987/BDB061987.sdf
Basic Properties
Compound ID
E3L061987
Internal ID
BDB061987
Molecular formula
C26H25F2N7O6S2
Molecular weight
633.659000
Exact mass
633.127580
XLogP
4.4084
TPSA
165.4700
HBA / HBD
12 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
HHJSKDRCUMVWKF-UHFFFAOYSA-N
SMILES
COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
Aliases
BDBM50591939 (preferred) Centrinone (source_name) BDBM50591939 (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:BDBM50591939 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591939 Open - 10.7270/Q2VX0MHV PMID: 35576702
PubChem CID91801159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061987/BDB061987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061987/BDB061987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061987/BDB061987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061987/BDB061987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061987/BDB061987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50591939 IC50 108 nM Moderate DOI: 10.7270/Q2VX0MHV
PMID: 35576702 		1