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US11458138, Example 43

E3L027641
Internal ID: BDB027641
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027641/BDB027641.sdf
Basic Properties
Compound ID
E3L027641
Internal ID
BDB027641
Molecular formula
C16H15N5O
Molecular weight
293.330000
Exact mass
293.127660
XLogP
2.6813
TPSA
80.6600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 1970.00000000 nM
1 activity record(s) imported
InChIKey
KCEUCVPLQWZOKO-UHFFFAOYSA-N
SMILES
CC(C)C(=O)Nc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574211 (preferred) US11458138, Example 43 (source_name) BDBM574211 (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:BDBM574211 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574211 Open - 10.7270/Q21Z47NH
PubChem CID145744553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)Nc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027641/BDB027641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027641/BDB027641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027641/BDB027641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027641/BDB027641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027641/BDB027641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574211 IC50 >1970 nM Low DOI: 10.7270/Q21Z47NH 1