< Back to small molecule database

US11458138, Example 301

E3L027850
Internal ID: BDB027850
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027850/BDB027850.sdf
Basic Properties
Compound ID
E3L027850
Internal ID
BDB027850
Molecular formula
C18H21N5
Molecular weight
307.401000
Exact mass
307.179696
XLogP
3.0886
TPSA
76.7200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
MZNGDANICSOYGC-UHFFFAOYSA-N
SMILES
CC(C)(CN)CNc1cc(-c2ccncc2)nc2cnccc12
Aliases
BDBM574421 (preferred) US11458138, Example 301 (source_name) BDBM574421 (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:BDBM574421 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574421 Open - 10.7270/Q21Z47NH
PubChem CID135390577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CN)CNc1cc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027850/BDB027850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027850/BDB027850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027850/BDB027850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027850/BDB027850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027850/BDB027850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574421 IC50 5.2 nM Very high DOI: 10.7270/Q21Z47NH 1