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BDBM701059

E3L034897
Internal ID: BDB034897
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034897/BDB034897.sdf
Basic Properties
Compound ID
E3L034897
Internal ID
BDB034897
Molecular formula
C19H14ClN3OS
Molecular weight
367.861000
Exact mass
367.054611
XLogP
4.2060
TPSA
47.2500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1230.00000000 nM
1 activity record(s) imported
InChIKey
NCYLGHHFTSXZJE-QOCHGBHMSA-N
SMILES
Cc1cn(-c2ccccc2Cl)/c(=N/C(=O)c2ccnc3c2C=CC3)s1
Aliases
BDBM701059 (preferred) BDBM701059 (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:BDBM701059 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701059 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(-c2ccccc2Cl)/c(=N/C(=O)c2ccnc3c2C=CC3)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034897/BDB034897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034897/BDB034897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034897/BDB034897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034897/BDB034897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034897/BDB034897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component
BindingDB:BDBM701059 IC50 1230 nM Low DOI: 10.7270/Q2H136HZ 1