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US11458138, Example 271

E3L027820
Internal ID: BDB027820
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027820/BDB027820.sdf
Basic Properties
Compound ID
E3L027820
Internal ID
BDB027820
Molecular formula
C17H22N4O
Molecular weight
298.390000
Exact mass
298.179361
XLogP
3.0982
TPSA
58.1200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
SGFQMSLIKTZLLN-VQHVLOKHSA-N
SMILES
CN(C)/C=C/C(=O)c1cc(NC(C)(C)C)c2ccncc2n1
Aliases
BDBM574391 (preferred) US11458138, Example 271 (source_name) BDBM574391 (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:BDBM574391 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574391 Open - 10.7270/Q21Z47NH
PubChem CID135368498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)/C=C/C(=O)c1cc(NC(C)(C)C)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027820/BDB027820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027820/BDB027820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027820/BDB027820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027820/BDB027820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027820/BDB027820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574391 IC50 2 nM Very high DOI: 10.7270/Q21Z47NH 1