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US20240343726, Example 49

E3L034885
Internal ID: BDB034885
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034885/BDB034885.sdf
Basic Properties
Compound ID
E3L034885
Internal ID
BDB034885
Molecular formula
C17H18N4OS
Molecular weight
326.425000
Exact mass
326.120132
XLogP
3.6722
TPSA
63.0400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 505.00000000 nM
1 activity record(s) imported
InChIKey
CXIXEIIXDWBKIS-UHFFFAOYSA-N
SMILES
O=C(N=c1sccn1C1CCCCC1)c1ccnc2[nH]ccc12
Aliases
BDBM701047 (preferred) US20240343726, Example 49 (source_name) BDBM701047 (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:BDBM701047 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701047 Open - 10.7270/Q2H136HZ
PubChem CID167458291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sccn1C1CCCCC1)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034885/BDB034885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034885/BDB034885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034885/BDB034885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034885/BDB034885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034885/BDB034885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701047 IC50 505 nM Moderate DOI: 10.7270/Q2H136HZ 1