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BDBM701038

E3L034876
Internal ID: BDB034876
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034876/BDB034876.sdf
Basic Properties
Compound ID
E3L034876
Internal ID
BDB034876
Molecular formula
C19H18N4OS
Molecular weight
350.447000
Exact mass
350.120132
XLogP
4.0927
TPSA
61.3500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
FAADEGHPDFWCEN-UHFFFAOYSA-N
SMILES
O=C(N=C1SCCCCN1c1ccccc1)c1c[nH]c2ncccc12
Aliases
BDBM701038 (preferred) N-(3-phenyl-1,3-thiazepan-2-ylidene)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701038 (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:BDBM701038 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701038 Open - 10.7270/Q2H136HZ
PubChem CID167458228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=C1SCCCCN1c1ccccc1)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034876/BDB034876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034876/BDB034876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034876/BDB034876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034876/BDB034876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034876/BDB034876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701038 IC50 220 nM Moderate DOI: 10.7270/Q2H136HZ 1