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US20240343726, Example 56

E3L034892
Internal ID: BDB034892
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034892/BDB034892.sdf
Basic Properties
Compound ID
E3L034892
Internal ID
BDB034892
Molecular formula
C20H16ClN5O2S
Molecular weight
425.901000
Exact mass
425.071323
XLogP
3.5114
TPSA
83.3500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2780.00000000 nM
1 activity record(s) imported
InChIKey
CPIXOVZAERMMLR-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1csc(=NC(=O)c2ccnc3[nH]ccc23)n1-c1ccccc1Cl
Aliases
BDBM701054 (preferred) US20240343726, Example 56 (source_name) BDBM701054 (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:BDBM701054 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701054 Open - 10.7270/Q2H136HZ
PubChem CID167458170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1csc(=NC(=O)c2ccnc3[nH]ccc23)n1-c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034892/BDB034892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034892/BDB034892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034892/BDB034892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034892/BDB034892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034892/BDB034892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701054 IC50 2780 nM Low DOI: 10.7270/Q2H136HZ 1