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BDBM701060

E3L034898
Internal ID: BDB034898
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034898/BDB034898.sdf
Basic Properties
Compound ID
E3L034898
Internal ID
BDB034898
Molecular formula
C20H17N3O2S
Molecular weight
363.442000
Exact mass
363.104148
XLogP
2.7956
TPSA
67.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4040.00000000 nM
1 activity record(s) imported
InChIKey
ICPITJYBXTXZFM-UHFFFAOYSA-N
SMILES
O=C(N=c1sc(CO)cn1Cc1ccccc1)c1ccnc2c1C=CC2
Aliases
BDBM701060 (preferred) BDBM701060 (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:BDBM701060 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701060 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sc(CO)cn1Cc1ccccc1)c1ccnc2c1C=CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034898/BDB034898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034898/BDB034898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034898/BDB034898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034898/BDB034898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034898/BDB034898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component
BindingDB:BDBM701060 IC50 4040 nM Low DOI: 10.7270/Q2H136HZ 1