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BDBM50263059

E3L050243
Internal ID: BDB050243
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050243/BDB050243.sdf
Basic Properties
Compound ID
E3L050243
Internal ID
BDB050243
Molecular formula
C23H29N9O
Molecular weight
447.547000
Exact mass
447.249507
XLogP
3.0956
TPSA
114.1000
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 293.00000000 nM
2 activity record(s) imported
InChIKey
FXGOMJXGESCWPD-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
Aliases
BDBM50263059 (preferred) N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide (source_name) BDBM50263059 (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:BDBM50263059 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263059 Open - 10.1021/acs.jmedchem.7b01449; 10.7270/Q2HX1J85 PMID: 29437386; 38199165
PubChem CID137656846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050243/BDB050243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050243/BDB050243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050243/BDB050243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050243/BDB050243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050243/BDB050243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50263059 IC50 293 nM Moderate DOI: 10.1021/acs.jmedchem.7b01449
PMID: 29437386 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50263059 IC50 293 nM Moderate DOI: 10.7270/Q2HX1J85
PMID: 38199165 		1