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Pha-680632

E3L000126
Internal ID: BDB000126
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000126/BDB000126.sdf
Basic Properties
Compound ID
E3L000126
Internal ID
BDB000126
Molecular formula
C28H35N7O2
Molecular weight
501.635000
Exact mass
501.285223
XLogP
4.0863
TPSA
96.6000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
OBWNXGOQPLDDPS-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
Aliases
BDBM12110 (preferred) Pha-680632 (source_name) BDBM12110 (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:BDBM12110 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12110 Open - 10.1021/jm049076m; 10.1021/jm060897w; 10.1021/jm8012129 PMID: 15828847; 17125279; 19320489
PubChem CID11249084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000126/BDB000126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000126/BDB000126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000126/BDB000126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000126/BDB000126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000126/BDB000126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12110 IC50 27 nM High DOI: 10.1021/jm060897w
PMID: 17125279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12110 IC50 27 nM High DOI: 10.1021/jm049076m
PMID: 15828847 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12110 IC50 27 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1