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BDBM50316478

E3L052322
Internal ID: BDB052322
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052322/BDB052322.sdf
Basic Properties
Compound ID
E3L052322
Internal ID
BDB052322
Molecular formula
C32H35N7O2
Molecular weight
549.679000
Exact mass
549.285223
XLogP
5.7060
TPSA
91.3100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 495.00000000 nM
1 activity record(s) imported
InChIKey
CMWCUAWBNRSCEK-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
Aliases
BDBM50316478 (preferred) 4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine (source_name) BDBM50316478 (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:BDBM50316478 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316478 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID24815965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052322/BDB052322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052322/BDB052322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052322/BDB052322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052322/BDB052322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052322/BDB052322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316478 IC50 495 nM Moderate DOI: 10.1021/jm901870q
PMID: 20420387 		1