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BDBM50051941

E3L044955
Internal ID: BDB044955
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044955/BDB044955.sdf
Basic Properties
Compound ID
E3L044955
Internal ID
BDB044955
Molecular formula
C26H24N4O6
Molecular weight
488.500000
Exact mass
488.169584
XLogP
3.7983
TPSA
149.6200
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 203.00000000 nM
1 activity record(s) imported
InChIKey
LFKPJUFFMOTFRX-ODLFYWEKSA-N
SMILES
COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
Aliases
BDBM50051941 (preferred) 5-[(Z)-[6-[[3-(4-methoxyanilino)-3-oxopropanoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (source_name) BDBM50051941 (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:BDBM50051941 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50051941 Open - 10.1016/j.ejmech.2014.07.033 PMID: 25036791
PubChem CID118710236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044955/BDB044955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044955/BDB044955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044955/BDB044955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044955/BDB044955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044955/BDB044955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50051941 IC50 203 nM Moderate DOI: 10.1016/j.ejmech.2014.07.033
PMID: 25036791 		1