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US11458138, Example 192

E3L027792
Internal ID: BDB027792
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027792/BDB027792.sdf
Basic Properties
Compound ID
E3L027792
Internal ID
BDB027792
Molecular formula
C14H14N6O
Molecular weight
282.307000
Exact mass
282.122909
XLogP
1.3517
TPSA
99.6100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 201.00000000 nM
1 activity record(s) imported
InChIKey
OCPJMPLZBZQYJM-UHFFFAOYSA-N
SMILES
OCC1(Nc2nc(-c3cn[nH]c3)nc3cnccc23)CC1
Aliases
BDBM574363 (preferred) US11458138, Example 192 (source_name) BDBM574363 (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:BDBM574363 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574363 Open - 10.7270/Q21Z47NH
PubChem CID135390678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCC1(Nc2nc(-c3cn[nH]c3)nc3cnccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027792/BDB027792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027792/BDB027792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027792/BDB027792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027792/BDB027792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027792/BDB027792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574363 IC50 201 nM Moderate DOI: 10.7270/Q21Z47NH 1