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BDBM701035

E3L034873
Internal ID: BDB034873
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034873/BDB034873.sdf
Basic Properties
Compound ID
E3L034873
Internal ID
BDB034873
Molecular formula
C16H19N5O2S
Molecular weight
345.428000
Exact mass
345.125946
XLogP
1.5862
TPSA
81.6600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1680.00000000 nM
1 activity record(s) imported
InChIKey
NIYDWAPYTMMYHJ-UHFFFAOYSA-N
SMILES
CN(C)C(=O)CN1CCCSC1=NC(=O)c1c[nH]c2ncccc12
Aliases
BDBM701035 (preferred) N-[3-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazinan-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701035 (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:BDBM701035 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701035 Open - 10.7270/Q2H136HZ
PubChem CID167458146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CN1CCCSC1=NC(=O)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034873/BDB034873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034873/BDB034873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034873/BDB034873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034873/BDB034873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034873/BDB034873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701035 IC50 1680 nM Low DOI: 10.7270/Q2H136HZ 1