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US20240343726, Example 44

E3L034880
Internal ID: BDB034880
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034880/BDB034880.sdf
Basic Properties
Compound ID
E3L034880
Internal ID
BDB034880
Molecular formula
C17H11ClN4OS
Molecular weight
354.822000
Exact mass
354.034210
XLogP
3.8096
TPSA
63.0400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
XYJKYLQUJQGXCB-UHFFFAOYSA-N
SMILES
O=C(N=c1sccn1-c1ccc(Cl)cc1)c1ccnc2[nH]ccc12
Aliases
BDBM701042 (preferred) US20240343726, Example 44 (source_name) BDBM701042 (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:BDBM701042 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701042 Open - 10.7270/Q2H136HZ
PubChem CID175679509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sccn1-c1ccc(Cl)cc1)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034880/BDB034880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034880/BDB034880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034880/BDB034880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034880/BDB034880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034880/BDB034880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701042 IC50 360 nM Moderate DOI: 10.7270/Q2H136HZ 1