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BDBM50316507

E3L052350
Internal ID: BDB052350
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052350/BDB052350.sdf
Basic Properties
Compound ID
E3L052350
Internal ID
BDB052350
Molecular formula
C34H33N7O
Molecular weight
555.686000
Exact mass
555.274659
XLogP
7.4859
TPSA
90.8700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
BQYUDMQJOHMTEM-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
Aliases
BDBM50316507 (preferred) 1-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (source_name) BDBM50316507 (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:BDBM50316507 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316507 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052350/BDB052350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052350/BDB052350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052350/BDB052350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052350/BDB052350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052350/BDB052350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316507 IC50 45 nM High DOI: 10.1021/jm901870q
PMID: 20420387 		1