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BDBM574241

E3L027670
Internal ID: BDB027670
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027670/BDB027670.sdf
Basic Properties
Compound ID
E3L027670
Internal ID
BDB027670
Molecular formula
C17H17N5O
Molecular weight
307.357000
Exact mass
307.143310
XLogP
2.4121
TPSA
83.8200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
PTPZOJYJIOCLLO-LAUQKZGBSA-N
SMILES
C[C@]1(Nc2nc(-c3ccncc3)nc3cnccc23)C[C@@H](O)C1
Aliases
BDBM574241 (preferred) BDBM574241 (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:BDBM574241 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574241 Open - 10.7270/Q21Z47NH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(Nc2nc(-c3ccncc3)nc3cnccc23)C[C@@H](O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027670/BDB027670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027670/BDB027670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027670/BDB027670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027670/BDB027670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027670/BDB027670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574241 IC50 3 nM Very high DOI: 10.7270/Q21Z47NH 1