< Back to small molecule database

BDBM116815

E3L004984
Internal ID: BDB004984
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004984/BDB004984.sdf
Basic Properties
Compound ID
E3L004984
Internal ID
BDB004984
Molecular formula
C22H20N6O3S
Molecular weight
448.508000
Exact mass
448.131760
XLogP
3.7176
TPSA
132.1200
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.16000000 nM
1 activity record(s) imported
InChIKey
RNGULOLZVZHPCT-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1
Aliases
BDBM116815 (preferred) Ethyl 2-[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]anilino]-1,3-thiazole-5-carboxylate (source_name) BDBM116815 (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:BDBM116815 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116815 Open - 10.7270/Q21G0JZX
PubChem CID77014394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004984/BDB004984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004984/BDB004984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004984/BDB004984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004984/BDB004984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004984/BDB004984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116815 IC50 0.16 nM Very high DOI: 10.7270/Q21G0JZX 1