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BDBM50321892

E3L052551
Internal ID: BDB052551
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052551/BDB052551.sdf
Basic Properties
Compound ID
E3L052551
Internal ID
BDB052551
Molecular formula
C23H20N4O5
Molecular weight
432.436000
Exact mass
432.143370
XLogP
4.1666
TPSA
132.5500
HBA / HBD
4 / 5
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
VMAAFUOXTWPYRN-YVLHZVERSA-N
SMILES
COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
Aliases
BDBM50321892 (preferred) (Z)-5-(6-(3-(4-methoxyphenyl)-ureido)-2-oxo-1,2-dihydroindol-3-ylidene-methyl)-4-methyl-1H-pyrrole-3-carboxylic acid (source_name) BDBM50321892 (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:BDBM50321892 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50321892 Open - 10.1016/j.bmc.2010.05.021 PMID: 20570526
PubChem CID46898039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052551/BDB052551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052551/BDB052551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052551/BDB052551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052551/BDB052551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052551/BDB052551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50321892 IC50 2.1 nM Very high DOI: 10.1016/j.bmc.2010.05.021
PMID: 20570526 		1