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BDBM50316475

E3L052319
Internal ID: BDB052319
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052319/BDB052319.sdf
Basic Properties
Compound ID
E3L052319
Internal ID
BDB052319
Molecular formula
C32H35N7O
Molecular weight
533.680000
Exact mass
533.290309
XLogP
6.5175
TPSA
90.8700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
DHBOCWJFJJEPCN-UHFFFAOYSA-N
SMILES
CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4ccc(CN5CCCC5)cc4)cc23)cc1
Aliases
BDBM50316475 (preferred) N-Ethyl-N'-[4-(1-ethyl-4-{2-[4-(1-pyrrolidinylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-3-yl)phenyl]urea (source_name) BDBM50316475 (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:BDBM50316475 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316475 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888771 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(CN5CCCC5)cc4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052319/BDB052319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052319/BDB052319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052319/BDB052319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052319/BDB052319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052319/BDB052319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316475 IC50 42 nM High DOI: 10.1021/jm901870q
PMID: 20420387 		1