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US9012475, Mln8237

E3L002890
Internal ID: BDB002890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002890/BDB002890.sdf
Basic Properties
Compound ID
E3L002890
Internal ID
BDB002890
Molecular formula
C27H20ClFN4O4
Molecular weight
518.932000
Exact mass
518.115711
XLogP
5.7461
TPSA
105.9300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
ORGQNRJTEJDZTI-UHFFFAOYSA-N
SMILES
COc1cc(Nc2ncc3c(n2)-c2cccc(Cl)c2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
Aliases
BDBM47238 (preferred) US9012475, Mln8237 (source_name) BDBM47238 (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:BDBM47238 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47238 Open - 10.7270/Q2MW2FWZ
PubChem CID92044531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2ncc3c(n2)-c2cccc(Cl)c2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002890/BDB002890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002890/BDB002890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002890/BDB002890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002890/BDB002890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002890/BDB002890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM47238 IC50 0.6 nM Very high DOI: 10.7270/Q2MW2FWZ 1