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BDBM116700

E3L004883
Internal ID: BDB004883
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004883/BDB004883.sdf
Basic Properties
Compound ID
E3L004883
Internal ID
BDB004883
Molecular formula
C26H27N7O3
Molecular weight
485.548000
Exact mass
485.217538
XLogP
3.7712
TPSA
147.9100
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
GPYJJUQMUZUDRC-UHFFFAOYSA-N
SMILES
COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C3CC3)n[nH]2)c1
Aliases
BDBM116700 (preferred) 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (source_name) BDBM116700 (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:BDBM116700 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116700 Open - 10.7270/Q21G0JZX
PubChem CID66762459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C3CC3)n[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004883/BDB004883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004883/BDB004883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004883/BDB004883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004883/BDB004883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004883/BDB004883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116700 IC50 0.3 nM Very high DOI: 10.7270/Q21G0JZX 1