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BDBM116638

E3L004834
Internal ID: BDB004834
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004834/BDB004834.sdf
Basic Properties
Compound ID
E3L004834
Internal ID
BDB004834
Molecular formula
C19H23N5OS
Molecular weight
369.494000
Exact mass
369.162331
XLogP
2.3725
TPSA
92.9300
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
NSTHHWXJQFPGNS-QGZVFWFLSA-N
SMILES
NC(=O)c1ccccc(N[C@H](CNCCS)c2ccccc2)ncnc1
Aliases
BDBM116638 (preferred) 10-[[(1S)-1-phenyl-2-(2-sulfanylethylamino)ethyl]amino]-1,3-diazecine-5-carboxamide (source_name) BDBM116638 (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:BDBM116638 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116638 Open - 10.7270/Q21G0JZX
PubChem CID77014381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc(N[C@H](CNCCS)c2ccccc2)ncnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004834/BDB004834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004834/BDB004834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004834/BDB004834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004834/BDB004834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004834/BDB004834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116638 IC50 330 nM Moderate DOI: 10.7270/Q21G0JZX 1