< Back to small molecule database

BDBM50316486

E3L052330
Internal ID: BDB052330
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052330/BDB052330.sdf
Basic Properties
Compound ID
E3L052330
Internal ID
BDB052330
Molecular formula
C30H34N8O
Molecular weight
522.657000
Exact mass
522.285558
XLogP
5.4085
TPSA
102.9000
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5477.00000000 nM
1 activity record(s) imported
InChIKey
DQJRSRINKOLTGU-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
Aliases
BDBM50316486 (preferred) 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (source_name) BDBM50316486 (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:BDBM50316486 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316486 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46237141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052330/BDB052330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052330/BDB052330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052330/BDB052330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052330/BDB052330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052330/BDB052330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316486 IC50 5477 nM Low DOI: 10.1021/jm901870q
PMID: 20420387 		1