< Back to small molecule database

BDBM50288104

E3L051085
Internal ID: BDB051085
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB051085/BDB051085.sdf
Basic Properties
Compound ID
E3L051085
Internal ID
BDB051085
Molecular formula
C18H15NO3
Molecular weight
293.322000
Exact mass
293.105193
XLogP
2.9249
TPSA
47.8900
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 3328.00000000 nM
1 activity record(s) imported
InChIKey
NFJWLBFNZOFFPU-CRAIPNDOSA-N
SMILES
COc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1
Aliases
BDBM50288104 (preferred) (1R,3R)-1-(4-Methoxy-phenyl)-5-phenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one (source_name) BDBM50288104 (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:BDBM50288104 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288104 Open - 10.7270/Q21G0JQS
PubChem CID832360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051085/BDB051085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051085/BDB051085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051085/BDB051085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051085/BDB051085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051085/BDB051085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50288104 IC50 3328 nM Low DOI: 10.7270/Q21G0JQS 1