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BDBM701033

E3L034871
Internal ID: BDB034871
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034871/BDB034871.sdf
Basic Properties
Compound ID
E3L034871
Internal ID
BDB034871
Molecular formula
C20H19N5O2S
Molecular weight
393.472000
Exact mass
393.125946
XLogP
2.6747
TPSA
90.4500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
XWDLDYHCMACUGH-UHFFFAOYSA-N
SMILES
CNC(=O)C1CSC(=NC(=O)c2c[nH]c3ncccc23)N(c2ccccc2)C1
Aliases
BDBM701033 (preferred) N-methyl-3-phenyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazinane-5-carboxamide (source_name) BDBM701033 (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:BDBM701033 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701033 Open - 10.7270/Q2H136HZ
PubChem CID167458236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1CSC(=NC(=O)c2c[nH]c3ncccc23)N(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034871/BDB034871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034871/BDB034871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034871/BDB034871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034871/BDB034871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034871/BDB034871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701033 IC50 23 nM High DOI: 10.7270/Q2H136HZ 1