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BDBM50110208

E3L045965
Internal ID: BDB045965
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB045965/BDB045965.sdf
Basic Properties
Compound ID
E3L045965
Internal ID
BDB045965
Molecular formula
C22H16N4O3
Molecular weight
384.395000
Exact mass
384.122240
XLogP
3.6333
TPSA
103.1200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
Kd > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FHYUGAJXYORMHI-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
Aliases
BDBM50110208 (preferred) 4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide (source_name) BDBM50110208 (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:BDBM50110208 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50110208 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110208 Open - 10.1038/nbt1358 PMID: 18183025
PubChem CID4521392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045965/BDB045965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045965/BDB045965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045965/BDB045965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045965/BDB045965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045965/BDB045965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50110208 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50110208 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1