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US20240343726, Example 45

E3L034881
Internal ID: BDB034881
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034881/BDB034881.sdf
Basic Properties
Compound ID
E3L034881
Internal ID
BDB034881
Molecular formula
C17H10ClFN4OS
Molecular weight
372.812000
Exact mass
372.024788
XLogP
3.9487
TPSA
63.0400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
MZKRJZBOBPBOGA-UHFFFAOYSA-N
SMILES
O=C(N=c1sccn1-c1ccccc1Cl)c1c(F)cnc2[nH]ccc12
Aliases
BDBM701043 (preferred) US20240343726, Example 45 (source_name) BDBM701043 (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:BDBM701043 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701043 Open - 10.7270/Q2H136HZ
PubChem CID175679510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sccn1-c1ccccc1Cl)c1c(F)cnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034881/BDB034881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034881/BDB034881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034881/BDB034881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034881/BDB034881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034881/BDB034881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701043 IC50 145 nM Moderate DOI: 10.7270/Q2H136HZ 1