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BDBM116777

E3L004948
Internal ID: BDB004948
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004948/BDB004948.sdf
Basic Properties
Compound ID
E3L004948
Internal ID
BDB004948
Molecular formula
C22H26N6O3
Molecular weight
422.489000
Exact mass
422.206639
XLogP
2.8979
TPSA
127.2800
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
NURCNMPZTXFLMJ-UHFFFAOYSA-N
SMILES
C=CCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)C1=CC([N+](=O)[O-])=CCC1
Aliases
BDBM116777 (preferred) 4-[[3-[Methyl(prop-2-enyl)amino]-1-(3-nitrocyclohexa-1,3-dien-1-yl)propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116777 (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:BDBM116777 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116777 Open - 10.7270/Q21G0JZX
PubChem CID68078788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)C1=CC([N+](=O)[O-])=CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004948/BDB004948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004948/BDB004948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004948/BDB004948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004948/BDB004948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004948/BDB004948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116777 IC50 1500 nM Low DOI: 10.7270/Q21G0JZX 1