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BDBM50316471

E3L052315
Internal ID: BDB052315
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052315/BDB052315.sdf
Basic Properties
Compound ID
E3L052315
Internal ID
BDB052315
Molecular formula
C30H33N7O
Molecular weight
507.642000
Exact mass
507.274659
XLogP
5.9833
TPSA
90.8700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
DODANUINFWAAIF-UHFFFAOYSA-N
SMILES
CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
Aliases
BDBM50316471 (preferred) 4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (source_name) BDBM50316471 (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:BDBM50316471 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316471 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID24816055 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(CN(C)C)cc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052315/BDB052315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052315/BDB052315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052315/BDB052315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052315/BDB052315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052315/BDB052315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316471 IC50 39 nM High DOI: 10.1021/jm901870q
PMID: 20420387 		1