< Back to small molecule database

BDBM45671

E3L002801
Internal ID: BDB002801
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002801/BDB002801.sdf
Basic Properties
Compound ID
E3L002801
Internal ID
BDB002801
Molecular formula
C20H25N3O6S
Molecular weight
435.502000
Exact mass
435.146407
XLogP
2.7317
TPSA
118.8100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
USDCEKIIPLSGMH-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)no1
Aliases
BDBM45671 (preferred) [2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate (source_name) BDBM45671 (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:BDBM45671 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45671 Open - 10.7270/Q21G0JQS
PubChem CID2483085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002801/BDB002801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002801/BDB002801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002801/BDB002801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002801/BDB002801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002801/BDB002801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45671 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1