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US11458138, Example 114

E3L027714
Internal ID: BDB027714
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027714/BDB027714.sdf
Basic Properties
Compound ID
E3L027714
Internal ID
BDB027714
Molecular formula
C26H26N6O2S
Molecular weight
486.601000
Exact mass
486.183795
XLogP
5.1057
TPSA
102.6600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
KXSUMCWTBFNYKH-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)n2c(C)c(-c3nc(NC(C)(C)C)c4ccncc4n3)c3cccnc32)cc1
Aliases
BDBM574285 (preferred) US11458138, Example 114 (source_name) BDBM574285 (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:BDBM574285 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574285 Open - 10.7270/Q21Z47NH
PubChem CID145744558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)n2c(C)c(-c3nc(NC(C)(C)C)c4ccncc4n3)c3cccnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027714/BDB027714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027714/BDB027714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027714/BDB027714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027714/BDB027714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027714/BDB027714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574285 IC50 2 nM Very high DOI: 10.7270/Q21Z47NH 1