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BDBM701057

E3L034895
Internal ID: BDB034895
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034895/BDB034895.sdf
Basic Properties
Compound ID
E3L034895
Internal ID
BDB034895
Molecular formula
C21H19ClN4OS
Molecular weight
410.930000
Exact mass
410.096810
XLogP
3.9592
TPSA
50.4900
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 215.00000000 nM
1 activity record(s) imported
InChIKey
PSNACRDQJWVUPT-UHFFFAOYSA-N
SMILES
CN(C)Cc1csc(=NC(=O)c2ccnc3c2C=CC3)n1-c1ccccc1Cl
Aliases
BDBM701057 (preferred) BDBM701057 (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:BDBM701057 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701057 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1csc(=NC(=O)c2ccnc3c2C=CC3)n1-c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034895/BDB034895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034895/BDB034895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034895/BDB034895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034895/BDB034895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034895/BDB034895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701057 IC50 215 nM Moderate DOI: 10.7270/Q2H136HZ 1