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BDBM50263058

E3L050242
Internal ID: BDB050242
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050242/BDB050242.sdf
Basic Properties
Compound ID
E3L050242
Internal ID
BDB050242
Molecular formula
C22H26N8O2
Molecular weight
434.504000
Exact mass
434.217872
XLogP
3.1804
TPSA
120.0900
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
KDCYOEAWXNGQEB-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
Aliases
BDBM50263058 (preferred) N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide (source_name) BDBM50263058 (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:BDBM50263058 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263058 Open - 10.1021/acs.jmedchem.7b01449 PMID: 29437386
PubChem CID137644276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCOCC3)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/BDB050242/BDB050242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050242/BDB050242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050242/BDB050242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050242/BDB050242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050242/BDB050242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50263058 IC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.7b01449
PMID: 29437386 		1