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BDBM387195

E3L017342
Internal ID: BDB017342
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017342/BDB017342.sdf
Basic Properties
Compound ID
E3L017342
Internal ID
BDB017342
Molecular formula
C33H34N6O3
Molecular weight
562.674000
Exact mass
562.269239
XLogP
7.0298
TPSA
113.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WOXAGWCPBCMTSR-UHFFFAOYSA-N
SMILES
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c5c(c34)CCCC5)cc2)c1
Aliases
BDBM387195 (preferred) 1-(5-tert-Butyl-2-m-tolyl-2H-pyrazol-3-yl)-3-[4-(6-oxo-5,6,7,8,9,10-hexahydro-benzo[c][1,8]naphthyridin-1-yloxy)-phenyl]-urea (source_name) BDBM387195 (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:BDBM387195 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387195 Open - 10.7270/Q2SB482X
PubChem CID58564252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c5c(c34)CCCC5)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017342/BDB017342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017342/BDB017342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017342/BDB017342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017342/BDB017342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017342/BDB017342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387195 IC50 550 nM Moderate DOI: 10.7270/Q2SB482X 1