< Back to small molecule database

BDBM701034

E3L034872
Internal ID: BDB034872
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034872/BDB034872.sdf
Basic Properties
Compound ID
E3L034872
Internal ID
BDB034872
Molecular formula
C19H18N4O2S
Molecular weight
366.446000
Exact mass
366.115047
XLogP
2.9210
TPSA
81.5800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
FYLOWLCCNNDKAI-UHFFFAOYSA-N
SMILES
O=C(N=C1SCC(CO)CN1c1ccccc1)c1c[nH]c2ncccc12
Aliases
BDBM701034 (preferred) N-[5-(hydroxymethyl)-3-phenyl-1,3-thiazinan-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701034 (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:BDBM701034 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701034 Open - 10.7270/Q2H136HZ
PubChem CID167458224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=C1SCC(CO)CN1c1ccccc1)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034872/BDB034872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034872/BDB034872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034872/BDB034872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034872/BDB034872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034872/BDB034872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701034 IC50 3.9 nM Very high DOI: 10.7270/Q2H136HZ 1