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BDBM50307546

E3L051738
Internal ID: BDB051738
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051738/BDB051738.sdf
Basic Properties
Compound ID
E3L051738
Internal ID
BDB051738
Molecular formula
C25H34N8O4
Molecular weight
510.599000
Exact mass
510.270302
XLogP
1.3460
TPSA
148.5700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1308.00000000 nM
1 activity record(s) imported
InChIKey
RRFFYQAIEDMMQD-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1
Aliases
BDBM50307546 (preferred) Ethyl 4-[4-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]piperidine-1-carbonyl]piperidine-1-carboxylate (source_name) BDBM50307546 (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:BDBM50307546 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307546 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID46233220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCC(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051738/BDB051738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051738/BDB051738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051738/BDB051738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051738/BDB051738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051738/BDB051738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307546 IC50 1308 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1