< Back to small molecule database

US20240343726, Example 67

E3L034902
Internal ID: BDB034902
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034902/BDB034902.sdf
Basic Properties
Compound ID
E3L034902
Internal ID
BDB034902
Molecular formula
C22H20ClN5O2S
Molecular weight
453.955000
Exact mass
453.102624
XLogP
3.6418
TPSA
75.5100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
HOKGZGNUPBFIOL-UHFFFAOYSA-N
SMILES
O=C(N=c1scc(CN2CCOCC2)n1-c1ccccc1Cl)c1c[nH]c2ncccc12
Aliases
BDBM701064 (preferred) US20240343726, Example 67 (source_name) BDBM701064 (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:BDBM701064 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701064 Open - 10.7270/Q2H136HZ
PubChem CID167458095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1scc(CN2CCOCC2)n1-c1ccccc1Cl)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034902/BDB034902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034902/BDB034902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034902/BDB034902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034902/BDB034902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034902/BDB034902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701064 IC50 1.1 nM Very high DOI: 10.7270/Q2H136HZ 1