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BDBM50192282

E3L047983
Internal ID: BDB047983
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047983/BDB047983.sdf
Basic Properties
Compound ID
E3L047983
Internal ID
BDB047983
Molecular formula
C31H40N10O6S
Molecular weight
680.792000
Exact mass
680.285300
XLogP
3.1261
TPSA
186.7800
HBA / HBD
14 / 2
Rotatable bonds
16
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
BXDOBQYUCLJNAE-UHFFFAOYSA-N
SMILES
CCCN(CCC)S(=O)(=O)c1ncc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cn1
Aliases
BDBM50192282 (preferred) 2-(dipropylsulfamoyl)-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyrimidine-5-carboxamide (source_name) BDBM50192282 (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:BDBM50192282 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192282 Open - 10.1021/jm060522a PMID: 16884290
PubChem CID44417817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCC)S(=O)(=O)c1ncc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047983/BDB047983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047983/BDB047983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047983/BDB047983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047983/BDB047983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047983/BDB047983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50192282 IC50 3900 nM Low DOI: 10.1021/jm060522a
PMID: 16884290 		1