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BDBM50316502

E3L052345
Internal ID: BDB052345
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052345/BDB052345.sdf
Basic Properties
Compound ID
E3L052345
Internal ID
BDB052345
Molecular formula
C29H27N7O3
Molecular weight
521.581000
Exact mass
521.217538
XLogP
4.5962
TPSA
117.1700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 6810.00000000 nM
1 activity record(s) imported
InChIKey
RHDBNLYQAOUIAE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1
Aliases
BDBM50316502 (preferred) 1-[4-[1-(2-morpholin-4-yl-2-oxoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (source_name) BDBM50316502 (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:BDBM50316502 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316502 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(=O)N3CCOCC3)cc2-c2ccnc3[nH]ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052345/BDB052345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052345/BDB052345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052345/BDB052345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052345/BDB052345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052345/BDB052345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316502 IC50 6810 nM Low DOI: 10.1021/jm901870q
PMID: 20420387 		1