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NU6140

E3L053452
Internal ID: BDB053452
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB053452/BDB053452.sdf
Basic Properties
Compound ID
E3L053452
Internal ID
BDB053452
Molecular formula
C23H30N6O2
Molecular weight
422.533000
Exact mass
422.243024
XLogP
4.5376
TPSA
96.0300
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
XHEQSRJCJTWWAH-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Aliases
BDBM50347924 (preferred) NU6140 (source_name) BDBM50347924 (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:BDBM50347924 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50347924 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347924 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID10202471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053452/BDB053452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053452/BDB053452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053452/BDB053452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053452/BDB053452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053452/BDB053452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50347924 IC50 67 nM High DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50347924 IC50 2300 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1