< Back to small molecule database

4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

E3L002774
Internal ID: BDB002774
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002774/BDB002774.sdf
Basic Properties
Compound ID
E3L002774
Internal ID
BDB002774
Molecular formula
C12H13NO3
Molecular weight
219.240000
Exact mass
219.089543
XLogP
1.6169
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CABHZQQZJZDWNZ-UHFFFAOYSA-N
SMILES
CC1CCOC2(O1)C(=O)Nc1ccccc12
Aliases
BDBM45644 (preferred) 4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one (source_name) BDBM45644 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45644 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45644 Open - 10.7270/Q21G0JQS
PubChem CID2921040 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCOC2(O1)C(=O)Nc1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002774/BDB002774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002774/BDB002774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002774/BDB002774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002774/BDB002774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002774/BDB002774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45644 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1