< Back to small molecule database

BDBM36468

E3L001954
Internal ID: BDB001954
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001954/BDB001954.sdf
Basic Properties
Compound ID
E3L001954
Internal ID
BDB001954
Molecular formula
C31H30N10O2
Molecular weight
574.649000
Exact mass
574.255320
XLogP
4.2114
TPSA
168.6500
HBA / HBD
10 / 5
Rotatable bonds
12
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
OMWYORTUSDNQOK-UHFFFAOYSA-N
SMILES
COc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
Aliases
BDBM36468 (preferred) 2-(4-(2-Methoxyphenethylamino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (source_name) BDBM36468 (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:BDBM36468 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36468 Open - 10.1038/nchembio.211 PMID: 19648931
PubChem CID24767908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001954/BDB001954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001954/BDB001954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001954/BDB001954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001954/BDB001954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001954/BDB001954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36468 IC50 3700 nM Low DOI: 10.1038/nchembio.211
PMID: 19648931 		1