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Bms-754807

E3L051422
Internal ID: BDB051422
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051422/BDB051422.sdf
Basic Properties
Compound ID
E3L051422
Internal ID
BDB051422
Molecular formula
C23H24FN9O
Molecular weight
461.505000
Exact mass
461.208785
XLogP
3.6051
TPSA
116.1300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
LQVXSNNAFNGRAH-QHCPKHFHSA-N
SMILES
C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
Aliases
BDBM50299148 (preferred) Bms-754807 (source_name) BDBM50299148 (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:BDBM50299148 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299148 Open - 10.7270/Q2542TBQ PMID: 19996272
PubChem CID24785538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051422/BDB051422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051422/BDB051422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051422/BDB051422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051422/BDB051422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051422/BDB051422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50299148 IC50 9 nM Very high DOI: 10.7270/Q2542TBQ
PMID: 19996272 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50299148 Kd 11000 nM Low DOI: 10.7270/Q2542TBQ
PMID: 19996272 		1