< Back to small molecule database

BDBM574223

E3L027653
Internal ID: BDB027653
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027653/BDB027653.sdf
Basic Properties
Compound ID
E3L027653
Internal ID
BDB027653
Molecular formula
C18H17N5O2
Molecular weight
335.367000
Exact mass
335.138225
XLogP
2.4503
TPSA
89.8900
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
FKNHFSIQSCWSDP-BETUJISGSA-N
SMILES
COC(=O)[C@H]1C[C@@H](Nc2nc(-c3ccncc3)nc3cnccc23)C1
Aliases
BDBM574223 (preferred) BDBM574223 (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:BDBM574223 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574223 Open - 10.7270/Q21Z47NH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H]1C[C@@H](Nc2nc(-c3ccncc3)nc3cnccc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027653/BDB027653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027653/BDB027653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027653/BDB027653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027653/BDB027653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027653/BDB027653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574223 IC50 78 nM High DOI: 10.7270/Q21Z47NH 1