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Jnj-7706621

E3L000078
Internal ID: BDB000078
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB000078/BDB000078.sdf
Basic Properties
Compound ID
E3L000078
Internal ID
BDB000078
Molecular formula
C15H12F2N6O3S
Molecular weight
394.363000
Exact mass
394.065966
XLogP
1.2180
TPSA
145.9900
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 11.00000000 nM
12 activity record(s) imported
InChIKey
KDKUVYLMPJIGKA-UHFFFAOYSA-N
SMILES
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
Aliases
BDBM6866 (preferred) Jnj-7706621 (source_name) BDBM6866 (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:BDBM6866 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM6866 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6866 Open - 10.1016/j.ejmech.2017.08.045; 10.7270/Q2BV7MPD; 10.7270/Q2TT4W5V; 10.7270/Q2QJ7P11; 10.7270/Q2NC5ZHH; 10.1038/nbt1358 PMID: 28918096; 35235745; 32693295; 26254279; 18183025
PubChem CID5330790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000078/BDB000078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000078/BDB000078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000078/BDB000078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000078/BDB000078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000078/BDB000078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 2885 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 6458 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 11 nM High DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 7414 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 5444 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 4678 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 11 nM High DOI: 10.7270/Q2BV7MPD
PMID: 35235745 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 3716 nM Low DOI: 10.7270/Q2QJ7P11
PMID: 26254279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 IC50 11 nM High DOI: 10.7270/Q2TT4W5V
PMID: 32693295 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 Kd 250 nM Moderate DOI: 10.7270/Q2NC5ZHH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM6866 Kd 250 nM Moderate DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM6866 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1