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BDBM50277831

E3L050798
Internal ID: BDB050798
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050798/BDB050798.sdf
Basic Properties
Compound ID
E3L050798
Internal ID
BDB050798
Molecular formula
C27H29N5O4S
Molecular weight
519.627000
Exact mass
519.194025
XLogP
4.7969
TPSA
97.8400
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
RPSFIQJOUUTWRS-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50277831 (preferred) 5-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)-N-phenylthiophene-2-carboxamide (source_name) BDBM50277831 (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:BDBM50277831 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277831 Open - 10.1021/jm8012129 PMID: 19320489
PubChem CID44591671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050798/BDB050798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050798/BDB050798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050798/BDB050798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050798/BDB050798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050798/BDB050798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277831 IC50 11 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1