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BDBM50316479

E3L052323
Internal ID: BDB052323
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052323/BDB052323.sdf
Basic Properties
Compound ID
E3L052323
Internal ID
BDB052323
Molecular formula
C32H35N7O2
Molecular weight
549.679000
Exact mass
549.285223
XLogP
5.7539
TPSA
100.1000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
DWMNINPORGJSKR-UHFFFAOYSA-N
SMILES
CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1
Aliases
BDBM50316479 (preferred) 1-ethyl-3-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (source_name) BDBM50316479 (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:BDBM50316479 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316479 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052323/BDB052323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052323/BDB052323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052323/BDB052323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052323/BDB052323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052323/BDB052323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316479 IC50 23 nM High DOI: 10.1021/jm901870q
PMID: 20420387 		1