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US11458138, Example 118

E3L027718
Internal ID: BDB027718
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027718/BDB027718.sdf
Basic Properties
Compound ID
E3L027718
Internal ID
BDB027718
Molecular formula
C17H18ClN5
Molecular weight
327.819000
Exact mass
327.125073
XLogP
4.3407
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
OXIMJDPCKQGAMC-UHFFFAOYSA-N
SMILES
CCC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
Aliases
BDBM574289 (preferred) US11458138, Example 118 (source_name) BDBM574289 (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:BDBM574289 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574289 Open - 10.7270/Q21Z47NH
PubChem CID135368361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027718/BDB027718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027718/BDB027718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027718/BDB027718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027718/BDB027718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027718/BDB027718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574289 IC50 5 nM Very high DOI: 10.7270/Q21Z47NH 1