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BDBM180863

E3L007810
Internal ID: BDB007810
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007810/BDB007810.sdf
Basic Properties
Compound ID
E3L007810
Internal ID
BDB007810
Molecular formula
C24H24ClN5O2
Molecular weight
449.942000
Exact mass
449.161853
XLogP
4.4304
TPSA
100.1800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
GGLRONBKQRZFOT-UHFFFAOYSA-N
SMILES
CC1(C)CN(c2ccc(-c3oc(-c4ccc(Cl)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1
Aliases
BDBM180863 (preferred) 2-(7-chloro-1H-indol-4-yl)-5-[4-(3,3-dimethylpiperazin-1-yl)phenyl]-1,3-oxazole-4-carboxamide (source_name) BDBM180863 (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:BDBM180863 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM180863 Open - 10.7270/Q2P55M9X
PubChem CID71678207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(c2ccc(-c3oc(-c4ccc(Cl)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007810/BDB007810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007810/BDB007810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007810/BDB007810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007810/BDB007810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007810/BDB007810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM180863 IC50 34 nM High DOI: 10.7270/Q2P55M9X 1