< Back to small molecule database

BDBM701010

E3L034848
Internal ID: BDB034848
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034848/BDB034848.sdf
Basic Properties
Compound ID
E3L034848
Internal ID
BDB034848
Molecular formula
C18H16N4O2S
Molecular weight
352.419000
Exact mass
352.099397
XLogP
3.3211
TPSA
70.5800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
UPCJSMOFCYTSCV-DYTRJAOYSA-N
SMILES
COc1cccc(N2CCS/C2=N/C(=O)c2c[nH]c3ncccc23)c1
Aliases
BDBM701010 (preferred) BDBM701010 (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:BDBM701010 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701010 Open - 10.7270/Q2H136HZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(N2CCS/C2=N/C(=O)c2c[nH]c3ncccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034848/BDB034848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034848/BDB034848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034848/BDB034848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034848/BDB034848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034848/BDB034848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701010 IC50 56 nM High DOI: 10.7270/Q2H136HZ 1