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BDBM116853

E3L005022
Internal ID: BDB005022
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005022/BDB005022.sdf
Basic Properties
Compound ID
E3L005022
Internal ID
BDB005022
Molecular formula
C30H35N9O2
Molecular weight
553.671000
Exact mass
553.291371
XLogP
3.3722
TPSA
145.1600
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
UIDDBMQHEJVZNK-UHFFFAOYSA-N
SMILES
CN1CCN(CCC(Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1
Aliases
BDBM116853 (preferred) 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116853 (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:BDBM116853 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116853 Open - 10.7270/Q21G0JZX
PubChem CID66762557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCC(Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005022/BDB005022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005022/BDB005022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005022/BDB005022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005022/BDB005022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005022/BDB005022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116853 IC50 1.3 nM Very high DOI: 10.7270/Q21G0JZX 1