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BDBM116576

E3L004781
Internal ID: BDB004781
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004781/BDB004781.sdf
Basic Properties
Compound ID
E3L004781
Internal ID
BDB004781
Molecular formula
C25H27N7O2
Molecular weight
457.538000
Exact mass
457.222623
XLogP
4.1747
TPSA
138.6800
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.03000000 nM
1 activity record(s) imported
InChIKey
SRJJNRIRROSSLD-CQSZACIVSA-N
SMILES
C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1
Aliases
BDBM116576 (preferred) 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116576 (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:BDBM116576 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116576 Open - 10.7270/Q21G0JZX
PubChem CID46869105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)n[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004781/BDB004781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004781/BDB004781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004781/BDB004781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004781/BDB004781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004781/BDB004781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116576 IC50 0.03 nM Very high DOI: 10.7270/Q21G0JZX 1