< Back to small molecule database

BDBM34825

E3L001879
Internal ID: BDB001879
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001879/BDB001879.sdf
Basic Properties
Compound ID
E3L001879
Internal ID
BDB001879
Molecular formula
C16H21NO2
Molecular weight
259.349000
Exact mass
259.157229
XLogP
3.0096
TPSA
38.6600
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XCVWSOMTPIRYPM-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)C1=NC(C)(C)Cc2ccccc21
Aliases
BDBM34825 (preferred) ethyl (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanoate;hydroiodide (source_name) BDBM34825 (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:BDBM34825 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34825 Open - 10.7270/Q21G0JQS
PubChem CID3271012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)C1=NC(C)(C)Cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001879/BDB001879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001879/BDB001879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001879/BDB001879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001879/BDB001879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001879/BDB001879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM34825 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1