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US11458138, Example 132

E3L027732
Internal ID: BDB027732
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027732/BDB027732.sdf
Basic Properties
Compound ID
E3L027732
Internal ID
BDB027732
Molecular formula
C16H14ClN9
Molecular weight
367.804000
Exact mass
367.106069
XLogP
2.2980
TPSA
118.0500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
NUNIVFPHSPPLFI-UHFFFAOYSA-N
SMILES
Clc1cnccc1-c1nc(NCCCc2nnn[nH]2)c2ccncc2n1
Aliases
BDBM574303 (preferred) US11458138, Example 132 (source_name) BDBM574303 (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:BDBM574303 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574303 Open - 10.7270/Q21Z47NH
PubChem CID137350600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cnccc1-c1nc(NCCCc2nnn[nH]2)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027732/BDB027732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027732/BDB027732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027732/BDB027732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027732/BDB027732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027732/BDB027732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574303 IC50 >2500 nM Low DOI: 10.7270/Q21Z47NH 1