< Back to small molecule database

BDBM32809

E3L001654
Internal ID: BDB001654
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001654/BDB001654.sdf
Basic Properties
Compound ID
E3L001654
Internal ID
BDB001654
Molecular formula
C17H25N3O6S
Molecular weight
399.469000
Exact mass
399.146407
XLogP
0.7619
TPSA
96.4600
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AQRJUILVJZPUEI-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)CC1
Aliases
BDBM32809 (preferred) Ethyl 4-{[3-methoxy(methylsulfonyl)anilino]acetyl}-1-piperazinecarboxylate (source_name) BDBM32809 (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:BDBM32809 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32809 Open - 10.7270/Q21G0JQS
PubChem CID978417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001654/BDB001654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001654/BDB001654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001654/BDB001654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001654/BDB001654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001654/BDB001654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32809 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1