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US11458138, Example 33

E3L027631
Internal ID: BDB027631
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027631/BDB027631.sdf
Basic Properties
Compound ID
E3L027631
Internal ID
BDB027631
Molecular formula
C17H17N5O
Molecular weight
307.357000
Exact mass
307.143310
XLogP
2.4121
TPSA
83.8200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
KLRVBQBFDCULDA-ZFWWWQNUSA-N
SMILES
O[C@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574201 (preferred) US11458138, Example 33 (source_name) BDBM574201 (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:BDBM574201 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574201 Open - 10.7270/Q21Z47NH
PubChem CID137350642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027631/BDB027631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027631/BDB027631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027631/BDB027631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027631/BDB027631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027631/BDB027631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574201 IC50 71 nM High DOI: 10.7270/Q21Z47NH 1