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BDBM50316503

E3L052346
Internal ID: BDB052346
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052346/BDB052346.sdf
Basic Properties
Compound ID
E3L052346
Internal ID
BDB052346
Molecular formula
C33H29N7O2
Molecular weight
555.642000
Exact mass
555.238273
XLogP
7.3827
TPSA
116.7300
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 126.00000000 nM
1 activity record(s) imported
InChIKey
CSFNNUIZTRGKSQ-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
Aliases
BDBM50316503 (preferred) N-(3-{4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl}phenyl)acetamide (source_name) BDBM50316503 (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:BDBM50316503 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316503 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]c(-c4cccc(NC(C)=O)c4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052346/BDB052346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052346/BDB052346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052346/BDB052346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052346/BDB052346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052346/BDB052346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316503 IC50 126 nM Moderate DOI: 10.1021/jm901870q
PMID: 20420387 		1