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BDBM701078

E3L034916
Internal ID: BDB034916
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034916/BDB034916.sdf
Basic Properties
Compound ID
E3L034916
Internal ID
BDB034916
Molecular formula
C16H18N4O2S
Molecular weight
330.413000
Exact mass
330.115047
XLogP
2.0213
TPSA
81.5800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
QGIHXXVWPGJERD-UHFFFAOYSA-N
SMILES
O=C(N=C1SCCN1C1CCC(O)C1)c1c[nH]c2ncccc12
Aliases
BDBM701078 (preferred) N-[3-(3-hydroxycyclopentyl)-1,3-thiazolidin-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701078 (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:BDBM701078 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701078 Open - 10.7270/Q2H136HZ
PubChem CID167458109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=C1SCCN1C1CCC(O)C1)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034916/BDB034916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034916/BDB034916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034916/BDB034916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034916/BDB034916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034916/BDB034916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701078 IC50 50 nM High DOI: 10.7270/Q2H136HZ 1