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BDBM50181549

E3L047748
Internal ID: BDB047748
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047748/BDB047748.sdf
Basic Properties
Compound ID
E3L047748
Internal ID
BDB047748
Molecular formula
C30H37N7O4S
Molecular weight
591.738000
Exact mass
591.262774
XLogP
4.3113
TPSA
124.9700
HBA / HBD
11 / 3
Rotatable bonds
13
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 483.00000000 nM
1 activity record(s) imported
InChIKey
GTADHMXENUUJMP-QFIPXVFZSA-N
SMILES
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Aliases
BDBM50181549 (preferred) N-[3-(dimethylamino)phenyl]-2-{2-[(7-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl}acetamide (source_name) BDBM50181549 (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:BDBM50181549 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181549 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11699912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(N(C)C)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047748/BDB047748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047748/BDB047748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047748/BDB047748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047748/BDB047748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047748/BDB047748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181549 IC50 483 nM Moderate DOI: 10.1021/jm050786h
PMID: 16451062 		1