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BDBM116819

E3L004988
Internal ID: BDB004988
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004988/BDB004988.sdf
Basic Properties
Compound ID
E3L004988
Internal ID
BDB004988
Molecular formula
C19H16N6OS
Molecular weight
376.445000
Exact mass
376.110630
XLogP
3.5409
TPSA
105.8200
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
PJXUDKNHESNHGD-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(Nc4nccs4)c3)ncnc12
Aliases
BDBM116819 (preferred) 4-[[3-(1,3-Thiazol-2-ylamino)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116819 (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:BDBM116819 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116819 Open - 10.7270/Q21G0JZX
PubChem CID77014395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(Nc4nccs4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004988/BDB004988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004988/BDB004988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004988/BDB004988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004988/BDB004988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004988/BDB004988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116819 IC50 0.19 nM Very high DOI: 10.7270/Q21G0JZX 1