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Khk-IN-1

E3L054508
Internal ID: BDB054508
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054508/BDB054508.sdf
Basic Properties
Compound ID
E3L054508
Internal ID
BDB054508
Molecular formula
C21H26N8S
Molecular weight
422.562000
Exact mass
422.200114
XLogP
3.1168
TPSA
90.8900
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
HFLMLZKGLUEWBU-UHFFFAOYSA-N
SMILES
CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
Aliases
BDBM50380246 (preferred) Khk-IN-1 (source_name) BDBM50380246 (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:BDBM50380246 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380246 Open - 10.1021/ml200070g PMID: 24900346
PubChem CID53348216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054508/BDB054508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054508/BDB054508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054508/BDB054508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054508/BDB054508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054508/BDB054508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50380246 IC50 >40000 nM Low DOI: 10.1021/ml200070g
PMID: 24900346 		1