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US11458138, Example 125

E3L027725
Internal ID: BDB027725
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027725/BDB027725.sdf
Basic Properties
Compound ID
E3L027725
Internal ID
BDB027725
Molecular formula
C19H22ClN5O
Molecular weight
371.872000
Exact mass
371.151288
XLogP
4.0917
TPSA
83.8200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
XCYRNDNAPFRZGW-UHFFFAOYSA-N
SMILES
CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
Aliases
BDBM574296 (preferred) US11458138, Example 125 (source_name) BDBM574296 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM574296 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574296 Open - 10.7270/Q21Z47NH
PubChem CID135368268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027725/BDB027725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027725/BDB027725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027725/BDB027725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027725/BDB027725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027725/BDB027725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574296 IC50 23 nM High DOI: 10.7270/Q21Z47NH 1