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KW-2450 free base

E3L055277
Internal ID: BDB055277
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055277/BDB055277.sdf
Basic Properties
Compound ID
E3L055277
Internal ID
BDB055277
Molecular formula
C28H29N5O3S
Molecular weight
515.639000
Exact mass
515.199111
XLogP
3.9920
TPSA
101.5600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 215.00000000 nM
1 activity record(s) imported
InChIKey
HHCSNTXVZDWIGT-CMDGGOBGSA-N
SMILES
Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12
Aliases
BDBM50407812 (preferred) KW-2450 free base (source_name) BDBM50407812 (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:BDBM50407812 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407812 Open - 10.7270/Q2FB5754 PMID: 33650861
PubChem CID54771494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055277/BDB055277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055277/BDB055277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055277/BDB055277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055277/BDB055277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055277/BDB055277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50407812 IC50 215 nM Moderate DOI: 10.7270/Q2FB5754
PMID: 33650861 		1