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US11458138, Example 37

E3L027635
Internal ID: BDB027635
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027635/BDB027635.sdf
Basic Properties
Compound ID
E3L027635
Internal ID
BDB027635
Molecular formula
C22H26N6O3
Molecular weight
422.489000
Exact mass
422.206639
XLogP
3.0369
TPSA
129.9900
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 233.00000000 nM
1 activity record(s) imported
InChIKey
WCQPMDZTXCNBCS-UHFFFAOYSA-N
SMILES
CC(C)(CC(=O)O)NC(=O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574205 (preferred) US11458138, Example 37 (source_name) BDBM574205 (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:BDBM574205 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574205 Open - 10.7270/Q21Z47NH
PubChem CID135368319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CC(=O)O)NC(=O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027635/BDB027635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027635/BDB027635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027635/BDB027635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027635/BDB027635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027635/BDB027635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574205 IC50 233 nM Moderate DOI: 10.7270/Q21Z47NH 1