< Back to small molecule database

US11458138, Example 308

E3L027857
Internal ID: BDB027857
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027857/BDB027857.sdf
Basic Properties
Compound ID
E3L027857
Internal ID
BDB027857
Molecular formula
C18H23N7
Molecular weight
337.431000
Exact mass
337.201494
XLogP
2.6240
TPSA
79.7200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
MIBIAYZKKITTQH-UHFFFAOYSA-N
SMILES
CN(C)CCC(C)(C)Nc1nc(-c2ccncn2)nc2cnccc12
Aliases
BDBM574428 (preferred) US11458138, Example 308 (source_name) BDBM574428 (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:BDBM574428 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574428 Open - 10.7270/Q21Z47NH
PubChem CID145744596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC(C)(C)Nc1nc(-c2ccncn2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027857/BDB027857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027857/BDB027857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027857/BDB027857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027857/BDB027857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027857/BDB027857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574428 IC50 69 nM High DOI: 10.7270/Q21Z47NH 1