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US11458138, Example 272

E3L027821
Internal ID: BDB027821
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027821/BDB027821.sdf
Basic Properties
Compound ID
E3L027821
Internal ID
BDB027821
Molecular formula
C19H19N5
Molecular weight
317.396000
Exact mass
317.164046
XLogP
4.3835
TPSA
66.4900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
UIPKHJQCIZLCNY-UHFFFAOYSA-N
SMILES
CC(C)(C)Nc1cc(-c2ccnc3[nH]ccc23)nc2cnccc12
Aliases
BDBM574392 (preferred) US11458138, Example 272 (source_name) BDBM574392 (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:BDBM574392 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574392 Open - 10.7270/Q21Z47NH
PubChem CID135368012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Nc1cc(-c2ccnc3[nH]ccc23)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027821/BDB027821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027821/BDB027821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027821/BDB027821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027821/BDB027821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027821/BDB027821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574392 IC50 2 nM Very high DOI: 10.7270/Q21Z47NH 1