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BDBM50389216

E3L054851
Internal ID: BDB054851
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054851/BDB054851.sdf
Basic Properties
Compound ID
E3L054851
Internal ID
BDB054851
Molecular formula
C30H32N6O5
Molecular weight
556.623000
Exact mass
556.243418
XLogP
3.8614
TPSA
130.7000
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
JOUDYLFKJIFHRC-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1
Aliases
BDBM50389216 (preferred) pyridin-3-ylmethyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389216 (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:BDBM50389216 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389216 Open - 10.1016/j.bmcl.2012.05.116 PMID: 22726931
PubChem CID70654571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054851/BDB054851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054851/BDB054851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054851/BDB054851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054851/BDB054851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054851/BDB054851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389216 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1