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BDBM50370515

E3L054307
Internal ID: BDB054307
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054307/BDB054307.sdf
Basic Properties
Compound ID
E3L054307
Internal ID
BDB054307
Molecular formula
C33H33ClN6O2
Molecular weight
581.120000
Exact mass
580.235352
XLogP
7.8277
TPSA
95.3200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
YGXXXNQYDYUAKU-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCCCC2)c1
Aliases
BDBM50370515 (preferred) 1-[4-[2-[(5-Chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea (source_name) BDBM50370515 (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:BDBM50370515 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370515 Open - 10.1016/j.ejmech.2018.03.064 PMID: 29656197
PubChem CID145949228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054307/BDB054307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054307/BDB054307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054307/BDB054307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054307/BDB054307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054307/BDB054307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50370515 IC50 90 nM High DOI: 10.1016/j.ejmech.2018.03.064
PMID: 29656197 		1