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BDBM50579465

E3L061291
Internal ID: BDB061291
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061291/BDB061291.sdf
Basic Properties
Compound ID
E3L061291
Internal ID
BDB061291
Molecular formula
C21H19ClN6O2S
Molecular weight
454.943000
Exact mass
454.097873
XLogP
5.0469
TPSA
101.0600
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
HJKIGCOQVAUXEZ-UHFFFAOYSA-N
SMILES
COc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
Aliases
BDBM50579465 (preferred) 1-(3-Chlorophenyl)-3-[5-[2-[(7-methoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (source_name) BDBM50579465 (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:BDBM50579465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579465 Open - 10.1021/acs.jmedchem.1c01006 PMID: 34606263
PubChem CID164618047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061291/BDB061291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061291/BDB061291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061291/BDB061291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061291/BDB061291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061291/BDB061291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579465 IC50 9 nM Very high DOI: 10.1021/acs.jmedchem.1c01006
PMID: 34606263 		1