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US20240343726, Example 52

E3L034888
Internal ID: BDB034888
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034888/BDB034888.sdf
Basic Properties
Compound ID
E3L034888
Internal ID
BDB034888
Molecular formula
C19H22N4OS
Molecular weight
354.479000
Exact mass
354.151432
XLogP
4.0557
TPSA
63.0400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
MREWMVKDUBBVDS-UHFFFAOYSA-N
SMILES
Cc1csc(=NC(=O)c2ccnc3[nH]ccc23)n1CC1CCCCC1
Aliases
BDBM701050 (preferred) US20240343726, Example 52 (source_name) BDBM701050 (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:BDBM701050 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701050 Open - 10.7270/Q2H136HZ
PubChem CID167458179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(=NC(=O)c2ccnc3[nH]ccc23)n1CC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034888/BDB034888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034888/BDB034888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034888/BDB034888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034888/BDB034888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034888/BDB034888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701050 IC50 12 nM High DOI: 10.7270/Q2H136HZ 1