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BDBM116541

E3L004751
Internal ID: BDB004751
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004751/BDB004751.sdf
Basic Properties
Compound ID
E3L004751
Internal ID
BDB004751
Molecular formula
C33H41N9O2
Molecular weight
595.752000
Exact mass
595.338322
XLogP
4.0113
TPSA
132.6100
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
JHGDIFKUZFGJGH-UHFFFAOYSA-N
SMILES
CCN(CC)C1CCN(c2cc(C(=O)Nc3cccc(C(CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1
Aliases
BDBM116541 (preferred) 4-[[1-[3-[[2-[3-(Diethylamino)pyrrolidin-1-yl]pyridine-4-carbonyl]amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116541 (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:BDBM116541 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116541 Open - 10.7270/Q21G0JZX
PubChem CID46869772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C1CCN(c2cc(C(=O)Nc3cccc(C(CN(C)C)Nc4ncnc5c(C(N)=O)cccc45)c3)ccn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004751/BDB004751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004751/BDB004751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004751/BDB004751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004751/BDB004751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004751/BDB004751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116541 IC50 19 nM High DOI: 10.7270/Q21G0JZX 1