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BDBM701016

E3L034854
Internal ID: BDB034854
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034854/BDB034854.sdf
Basic Properties
Compound ID
E3L034854
Internal ID
BDB034854
Molecular formula
C19H17N5O2S
Molecular weight
379.445000
Exact mass
379.110296
XLogP
2.4271
TPSA
90.4500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7.90000000 nM
1 activity record(s) imported
InChIKey
NCGSGVAZDGUPEG-UHFFFAOYSA-N
SMILES
CNC(=O)C1CSC(=NC(=O)c2c[nH]c3ncccc23)N1c1ccccc1
Aliases
BDBM701016 (preferred) N-methyl-3-phenyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazolidine-4-carboxamide (source_name) BDBM701016 (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:BDBM701016 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701016 Open - 10.7270/Q2H136HZ
PubChem CID167458222 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)N1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034854/BDB034854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034854/BDB034854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034854/BDB034854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034854/BDB034854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034854/BDB034854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701016 IC50 7.9 nM Very high DOI: 10.7270/Q2H136HZ 1