< Back to small molecule database

BDBM701018

E3L034856
Internal ID: BDB034856
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034856/BDB034856.sdf
Basic Properties
Compound ID
E3L034856
Internal ID
BDB034856
Molecular formula
C17H13ClN4OS
Molecular weight
356.838000
Exact mass
356.049860
XLogP
3.9659
TPSA
61.3500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
PJCOCBAKTPELAB-HEHNFIMWSA-N
SMILES
O=C(/N=C1/SCCN1c1ccccc1Cl)c1ccnc2[nH]ccc12
Aliases
BDBM701018 (preferred) BDBM701018 (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:BDBM701018 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701018 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/N=C1/SCCN1c1ccccc1Cl)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034856/BDB034856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034856/BDB034856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034856/BDB034856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034856/BDB034856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034856/BDB034856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701018 IC50 82 nM High DOI: 10.7270/Q2H136HZ 1